首页 > 最新文献

Journal of Physics and Chemistry of Solids最新文献

英文 中文
Study on structure and electrical properties of BNBT-La2/3ZrO3 ceramic BNBT-La2/3ZrO3 陶瓷的结构和电气性能研究
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-25 DOI: 10.1016/j.jpcs.2024.112483
Jinhong He , Yunxin Wei , Qin Feng , Jiejie Qin , Yuan Tian , Yanpei Tang , Zhenyong Cen , Changlai Yuan , Nengneng Luo
BNT-based energy storage dielectric material is a new type of multifunctional material with environmental friendliness, high energy storage density, and excellent temperature stability. It is a research hotspot where different components are introduced into BNT-based ceramics to obtain ceramic materials with high energy storage density. In this study, 0.94Bi0.5Na0.5TiO3-0.06BaTiO3 (BNBT) was selected as the substrate and doped with La2/3ZrO3 (LZ). Through the modification of La3+/Zr4+ at A/B sites, wider optical bandgap and finer grains with exceptionally large electrical breakdown strength and relatively strong relaxation behaviors in the appropriate range were obtained. Ultimately, an ultra-high energy storage density of 6.48 J/cm3 was attained at 480 kV/cm with a La2/3ZrO3 concentration of 0.07 mol%. In addition, the BNBT-LZ ceramics exhibited a good frequency-stabilized dynamic range (Wrec = 3.29 ± 6.7 % J/cm³, 10–200 Hz) and temperature stability (Wrec = 3.63 ± 9.9 % J/cm³, 20–160 °C), together with excellent charge-discharge performance(t0.9 = 3.36 μs). All these characteristics demonstrate that the modification of BNT-based ceramics by La3+/Zr4+ has a significant effect on the energy storage density. The results show that the BNBT-LZ system can be used as a promising dielectric material for high energy storage density capacitors.
BNT 基储能介电材料是一种新型多功能材料,具有环境友好、储能密度高、温度稳定性好等特点。在 BNT 基陶瓷中引入不同成分以获得高储能密度的陶瓷材料,是目前的研究热点。本研究选择 0.94Bi0.5Na0.5TiO3-0.06BaTiO3 (BNBT) 作为基底,并掺杂了 La2/3ZrO3 (LZ)。通过在 A/B 位点对 La3+/Zr4+ 的修饰,获得了更宽的光带隙和更细的晶粒,并在适当的范围内具有超大的电击穿强度和相对较强的弛豫行为。最终,在 La2/3ZrO3 浓度为 0.07 摩尔%、电压为 480 千伏/厘米的条件下,实现了 6.48 J/cm3 的超高能量存储密度。此外,BNBT-LZ 陶瓷还具有良好的频率稳定动态范围(Wrec = 3.29 ± 6.7 % J/cm³,10-200 Hz)和温度稳定性(Wrec = 3.63 ± 9.9 % J/cm³,20-160 °C),以及出色的充放电性能(t0.9 = 3.36 μs)。所有这些特性表明,La3+/Zr4+ 对 BNT 基陶瓷的改性对储能密度有显著影响。结果表明,BNBT-LZ 系统可作为一种很有前途的电介质材料用于高能量存储密度电容器。
{"title":"Study on structure and electrical properties of BNBT-La2/3ZrO3 ceramic","authors":"Jinhong He ,&nbsp;Yunxin Wei ,&nbsp;Qin Feng ,&nbsp;Jiejie Qin ,&nbsp;Yuan Tian ,&nbsp;Yanpei Tang ,&nbsp;Zhenyong Cen ,&nbsp;Changlai Yuan ,&nbsp;Nengneng Luo","doi":"10.1016/j.jpcs.2024.112483","DOIUrl":"10.1016/j.jpcs.2024.112483","url":null,"abstract":"<div><div>BNT-based energy storage dielectric material is a new type of multifunctional material with environmental friendliness, high energy storage density, and excellent temperature stability. It is a research hotspot where different components are introduced into BNT-based ceramics to obtain ceramic materials with high energy storage density. In this study, 0.94Bi<sub>0.5</sub>Na<sub>0.5</sub>TiO<sub>3</sub>-0.06BaTiO<sub>3</sub> (BNBT) was selected as the substrate and doped with La<sub>2/3</sub>ZrO<sub>3</sub> (LZ). Through the modification of La<sup>3+</sup>/Zr<sup>4+</sup> at A/B sites, wider optical bandgap and finer grains with exceptionally large electrical breakdown strength and relatively strong relaxation behaviors in the appropriate range were obtained. Ultimately, an ultra-high energy storage density of 6.48 J/cm<sup>3</sup> was attained at 480 kV/cm with a La<sub>2/3</sub>ZrO<sub>3</sub> concentration of 0.07 mol%. In addition, the BNBT-LZ ceramics exhibited a good frequency-stabilized dynamic range (<em>W</em><sub>rec</sub> = 3.29 ± 6.7 % J/cm³, 10–200 Hz) and temperature stability (<em>W</em><sub>rec</sub> = 3.63 ± 9.9 % J/cm³, 20–160 °C), together with excellent charge-discharge performance(<em>t</em><sub>0.9</sub> = 3.36 μs). All these characteristics demonstrate that the modification of BNT-based ceramics by La<sup>3+</sup>/Zr<sup>4+</sup> has a significant effect on the energy storage density. The results show that the BNBT-LZ system can be used as a promising dielectric material for high energy storage density capacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112483"},"PeriodicalIF":4.3,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Simulation and optimization of a CsSnI3/CsSnGeI3/Cs3Bi2I9 based triple absorber layer perovskite solar cell using SCAPS-1D 利用 SCAPS-1D 模拟和优化基于 CsSnI3/CsSnGeI3/Cs3Bi2I9 的三吸收层包晶石太阳能电池
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-23 DOI: 10.1016/j.jpcs.2024.112480
Umme Mabrura Umama , Mohammad Iftekher Ebne Jalal , Md. Adnan Faisal Siddique , Udhay Chowdhury , Md. Inzamam Ul Hoque , Md. Jahidur Rahman
This paper demonstrates a numerical study on a novel triple absorber layer-based perovskite photovoltaic cell incorporating Cs3Bi2I9, which offers a relatively high bandgap (2.03 eV) along with superlative thermal stability. Combining it with CsSnGeI3 & CsSnI3 led to enhanced power conversion efficiency in the studied structures. The preliminary simulation performed for the cell configuration, FTO/TiO2/(CsSnI3/CsSnGeI3/Cs3Bi2I9)/Cu2O/Au, resulted in a PCE of 27.59%, which needed extensive modification. To optimize the device structure, various parameters were rigorously tested, which included (i) tuning the individual thickness of each of the three absorber layers; (ii) studying the applicability of 4 different materials, i.e., TiO2, CdZnS, ZnO, and SnS2, for Electron Transfer Mediums (ETMs); and (iii) examining 5 compounds such as Spiro-OMeTAD, Cu2O, NiO, MoOx, and PEDOT:PSS;, for their usability as Hole Transfer Mediums (HTMs) as well. The finally optimized configuration FTO/TiO2/(CsSnI3/CsSnGeI3/Cs3Bi2I9)/MoOx/Au, where 0.8/0.1/0.1 μm of CsSnI3/CsSnGeI3/Cs3Bi2I9 is placed as a tri-layer, containing TiO2 as ETM of 0.1 μm and MoOx as HTM of 0.35 μm, which had been evaluated as the most-optimized material, exhibits notable photoelectric performance, i.e., JSC = 35.14 mA/cm2, VOC = 1.16 V, FF = 89.16%, and PCE = 36.34%. This cell underscores the remarkable potential of CsSnI3/CsSnGeI3/Cs3Bi2I9 as a perovskite tri-absorber layer along with its suitability for the various ETMs and HTMs that had been evaluated, directing in the path of manufacturing supremely efficient cells.
Cs3Bi2I9 具有相对较高的带隙(2.03 eV)和超强的热稳定性,本文对基于三吸收层的新型过氧化物光伏电池进行了数值研究。将其与 CsSnGeI3 & CsSnI3 结合使用可提高所研究结构的功率转换效率。对 FTO/TiO2/(CsSnI3/CsSnGeI3/Cs3Bi2I9)/Cu2O/Au 电池配置进行的初步模拟得出的 PCE 为 27.59%,需要进行大量修改。为了优化器件结构,对各种参数进行了严格的测试,其中包括:(i) 调整三个吸收层中每个吸收层的厚度;(ii) 研究 4 种不同材料的适用性,即:TiO2、CdZnSi2、CdZnSi3/CsSnGeI3/Cs3Bi2I9/Cu2O/Au、(ii) 研究 4 种不同材料(即 TiO2、CdZnS、ZnO 和 SnS2)作为电子传递介质(ETM)的适用性;(iii) 研究 5 种化合物(如 Spiro-OMeTAD、Cu2O、NiO、MoOx 和 PEDOT:PSS)作为空穴传输介质(HTM)的适用性。最终优化的配置是 FTO/TiO2/(CsSnI3/CsSnGeI3/Cs3Bi2I9)/MoOx/Au,其中 0.8/0.1/0.1 μm 的 CsSnI3/CsSnGeI3/Cs3Bi2I9 被放置为三层,TiO2 作为 ETM 被放置在 0.1 μm,MoOx 作为 0.35 μm 的 HTM,被评估为最优化材料、JSC = 35.14 mA/cm2,VOC = 1.16 V,FF = 89.16%,PCE = 36.34%。该电池凸显了 CsSnI3/CsSnGeI3/Cs3Bi2I9 作为包晶三吸收层的巨大潜力,以及它对已评估的各种 ETM 和 HTM 的适用性,为制造高效电池指明了方向。
{"title":"Simulation and optimization of a CsSnI3/CsSnGeI3/Cs3Bi2I9 based triple absorber layer perovskite solar cell using SCAPS-1D","authors":"Umme Mabrura Umama ,&nbsp;Mohammad Iftekher Ebne Jalal ,&nbsp;Md. Adnan Faisal Siddique ,&nbsp;Udhay Chowdhury ,&nbsp;Md. Inzamam Ul Hoque ,&nbsp;Md. Jahidur Rahman","doi":"10.1016/j.jpcs.2024.112480","DOIUrl":"10.1016/j.jpcs.2024.112480","url":null,"abstract":"<div><div>This paper demonstrates a numerical study on a novel triple absorber layer-based perovskite photovoltaic cell incorporating Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>, which offers a relatively high bandgap (2.03 eV) along with superlative thermal stability. Combining it with CsSnGeI<sub>3</sub> &amp; CsSnI<sub>3</sub> led to enhanced power conversion efficiency in the studied structures. The preliminary simulation performed for the cell configuration, FTO/TiO<sub>2</sub>/(CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>)/Cu<sub>2</sub>O/Au, resulted in a PCE of 27.59%, which needed extensive modification. To optimize the device structure, various parameters were rigorously tested, which included (i) tuning the individual thickness of each of the three absorber layers; (ii) studying the applicability of 4 different materials, i.e., TiO<sub>2</sub>, CdZnS, ZnO, and SnS<sub>2</sub>, for Electron Transfer Mediums (ETMs); and (iii) examining 5 compounds such as Spiro-OMeTAD, Cu<sub>2</sub>O, NiO, MoO<sub>x</sub>, and PEDOT:PSS;, for their usability as Hole Transfer Mediums (HTMs) as well. The finally optimized configuration FTO/TiO<sub>2</sub>/(CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>)/MoO<sub>x</sub>/Au, where 0.8/0.1/0.1 μm of CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> is placed as a tri-layer, containing TiO<sub>2</sub> as ETM of 0.1 μm and MoO<sub>x</sub> as HTM of 0.35 μm, which had been evaluated as the most-optimized material, exhibits notable photoelectric performance, i.e., J<sub>SC</sub> = 35.14 mA/cm<sup>2</sup>, V<sub>OC</sub> = 1.16 V, FF = 89.16%, and PCE = 36.34%. This cell underscores the remarkable potential of CsSnI<sub>3</sub>/CsSnGeI<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> as a perovskite tri-absorber layer along with its suitability for the various ETMs and HTMs that had been evaluated, directing in the path of manufacturing supremely efficient cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112480"},"PeriodicalIF":4.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
RPA Dielectric functions: Streamlined approach to relaxation effects, binding and high momentum dispersion
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-23 DOI: 10.1016/j.jpcs.2024.112470
Maarten Vos , Pedro L. Grande
The implementation of dielectric functions based on the Random Phase Approximation (RPA), including those by Lindhard, Kaneko, and Levine-Louie, is presented systematically, incorporating the effects of electron relaxation (finite width) and lattice interactions. A straightforward approach is proposed to introduce electron relaxation time and binding effects without needing Mermin corrections or Kramers–Kronig (KK) relations. This method yields the same dielectric function as the Mermin-corrected Lindhard and Kaneko models in several limiting cases (optical, high momentum transfer, and static limits). Moreover, the result adheres to the Bethe and F sum rules and the real and imaginary part are Kramers–Kronig pairs. Still, it shows some variation at intermediate energy and momentum transfer. Additionally, the description of dispersion at high momentum transfer is refined to account for relativistic effects. A small library containing the implementation of these dielectric functions is provided as supplementary material.
{"title":"RPA Dielectric functions: Streamlined approach to relaxation effects, binding and high momentum dispersion","authors":"Maarten Vos ,&nbsp;Pedro L. Grande","doi":"10.1016/j.jpcs.2024.112470","DOIUrl":"10.1016/j.jpcs.2024.112470","url":null,"abstract":"<div><div>The implementation of dielectric functions based on the Random Phase Approximation (RPA), including those by Lindhard, Kaneko, and Levine-Louie, is presented systematically, incorporating the effects of electron relaxation (finite width) and lattice interactions. A straightforward approach is proposed to introduce electron relaxation time and binding effects without needing Mermin corrections or Kramers–Kronig (KK) relations. This method yields the same dielectric function as the Mermin-corrected Lindhard and Kaneko models in several limiting cases (optical, high momentum transfer, and static limits). Moreover, the result adheres to the Bethe and F sum rules and the real and imaginary part are Kramers–Kronig pairs. Still, it shows some variation at intermediate energy and momentum transfer. Additionally, the description of dispersion at high momentum transfer is refined to account for relativistic effects. A small library containing the implementation of these dielectric functions is provided as supplementary material.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112470"},"PeriodicalIF":4.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Constructing a binderless carbon-coated In2O3 anode for high-performance lithium-ion batteries 构建用于高性能锂离子电池的无粘合剂碳涂层 In2O3 负极
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-23 DOI: 10.1016/j.jpcs.2024.112481
Yuan Liu , Wanping Liu , Xuelei Li , Jun Liu , Xiaoyan Liu , Aruuhan Bayaguud
Indium oxide (In2O3) anode material exhibits significant potential in lithium-ion batteries due to its low operating voltage and high theoretical specific capacity. However, its poor conductivity and substantial volume changes during Li+ insertion and extraction result in subpar rate performance and cycling stability. To address these issues, a binderless carbon-coated In2O3 anode is constructed, utilizing foam nickel as the current collector and liquid nitrile rubber (LNBR-820H) with high adhesion as the carbon source. This approach enhances conductivity and mitigates volume expansion problems. The synergistic effects of carbon coating and binderless construction yield the In2O3@C10%-Ni-BL anode with an initial discharge specific capacity of 1052.43 mAh g−1, a discharge specific capacity of 513.60 mAh g−1 after 200 cycles, and improved rate performance. These findings demonstrate the viability of this synergistic strategy, which not only circumvents the negative impact of binders on conductivity and enhances Li+ insertion/extraction efficiency but also increases the proportion of active materials, thereby improving both rate performance and cycling stability of the anode.
氧化铟(In2O3)负极材料因其低工作电压和高理论比容量而在锂离子电池中展现出巨大潜力。然而,由于其导电性较差,且在 Li+ 插入和提取过程中体积变化较大,导致其速率性能和循环稳定性不佳。为了解决这些问题,我们利用泡沫镍作为集流体,利用具有高附着力的液态丁腈橡胶(LNBR-820H)作为碳源,构建了一种无粘合剂碳涂层 In2O3 阳极。这种方法提高了导电性并缓解了体积膨胀问题。在碳涂层和无粘合剂结构的协同作用下,In2O3@C10%-Ni-BL 阳极的初始放电比容量为 1052.43 mAh g-1,200 次循环后的放电比容量为 513.60 mAh g-1,速率性能也有所提高。这些发现证明了这种协同策略的可行性,它不仅规避了粘合剂对电导率的负面影响,提高了 Li+ 插入/萃取效率,还增加了活性材料的比例,从而改善了阳极的速率性能和循环稳定性。
{"title":"Constructing a binderless carbon-coated In2O3 anode for high-performance lithium-ion batteries","authors":"Yuan Liu ,&nbsp;Wanping Liu ,&nbsp;Xuelei Li ,&nbsp;Jun Liu ,&nbsp;Xiaoyan Liu ,&nbsp;Aruuhan Bayaguud","doi":"10.1016/j.jpcs.2024.112481","DOIUrl":"10.1016/j.jpcs.2024.112481","url":null,"abstract":"<div><div>Indium oxide (In<sub>2</sub>O<sub>3</sub>) anode material exhibits significant potential in lithium-ion batteries due to its low operating voltage and high theoretical specific capacity. However, its poor conductivity and substantial volume changes during Li<sup>+</sup> insertion and extraction result in subpar rate performance and cycling stability. To address these issues, a binderless carbon-coated In<sub>2</sub>O<sub>3</sub> anode is constructed, utilizing foam nickel as the current collector and liquid nitrile rubber (LNBR-820H) with high adhesion as the carbon source. This approach enhances conductivity and mitigates volume expansion problems. The synergistic effects of carbon coating and binderless construction yield the In<sub>2</sub>O<sub>3</sub>@C10%-Ni-BL anode with an initial discharge specific capacity of 1052.43 mAh g<sup>−1</sup>, a discharge specific capacity of 513.60 mAh g<sup>−1</sup> after 200 cycles, and improved rate performance. These findings demonstrate the viability of this synergistic strategy, which not only circumvents the negative impact of binders on conductivity and enhances Li<sup>+</sup> insertion/extraction efficiency but also increases the proportion of active materials, thereby improving both rate performance and cycling stability of the anode.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112481"},"PeriodicalIF":4.3,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
General behavior of heat capacity and volume-energy relation in materials 材料热容量和体积-能量关系的一般特性
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-21 DOI: 10.1016/j.jpcs.2024.112478
M.B. Tang, X.C. Liu, X.H. Pan
A new model of heat capacity is established for solid and liquid materials in the wide temperature range recently, and shows that heat capacity is also dependent on thermal expansion or volume. In this study, we further analyzed the physical meaning of the parameters in the model, and perfected the heat capacity model. The calculated heat capacity in the perfected model is well in accord with the experimental results. And a universal volume-energy relation in materials is predicted by the model, and has important theoretical value.
最近,针对固体和液体材料在宽温度范围内的热容量建立了一个新模型,并表明热容量还取决于热膨胀或体积。在本研究中,我们进一步分析了模型中参数的物理意义,完善了热容量模型。完善后的模型计算出的热容与实验结果十分吻合。该模型预测了材料中普遍存在的体积-能量关系,具有重要的理论价值。
{"title":"General behavior of heat capacity and volume-energy relation in materials","authors":"M.B. Tang,&nbsp;X.C. Liu,&nbsp;X.H. Pan","doi":"10.1016/j.jpcs.2024.112478","DOIUrl":"10.1016/j.jpcs.2024.112478","url":null,"abstract":"<div><div>A new model of heat capacity is established for solid and liquid materials in the wide temperature range recently, and shows that heat capacity is also dependent on thermal expansion or volume. In this study, we further analyzed the physical meaning of the parameters in the model, and perfected the heat capacity model. The calculated heat capacity in the perfected model is well in accord with the experimental results. And a universal volume-energy relation in materials is predicted by the model, and has important theoretical value.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112478"},"PeriodicalIF":4.3,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unraveling the complexities of A2NaMoCl6 (A=Cs, Rb) halide double perovskites through theoretical methods 通过理论方法揭示 A2NaMoCl6(A=铯、铷)卤化物双包晶的复杂性
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-20 DOI: 10.1016/j.jpcs.2024.112477
Adel El-marghany , Khair Muhammad , Muhammad Sajid , Mubashir Nazar , M. Kashif Masood , Nasarullah , Yazen M. Alawaideh , Javed Rehman
This study explores the structural, electronic, magnetic, optical, mechanical and thermoelectric (TE) properties of halide double perovskites (HDPs) A2NaMoCl6 (A = Cs, Rb) using density functional theory (DFT). The magnetic features of A2NaMoCl6 (A = Cs, Rb) showed that the total magnetic moments of 12.75181μB and 12.74960 μB, respectively. The stable nature of cubic A2NaMoCl6 (A = Cs, Rb) is supported by calculating the formation enthalpy (ΔH) and tolerance factor(τ). The negative ΔH values and τ values within stability range confirmed the stable nature of structure. Spin-polarized band structure (BS) and density of states (DOS) analysis show that Rb2NaMoCl6 and Cs2NaMoCl6 are direct bandgap semiconductors. Additionally, the optical properties including the absorption coefficient (α(ω)), real (ɛ1(ω)) and imaginary (ɛ2(ω)) components of the dielectric function ε(ω), optical conductivity (σ(ω)), refractive index (n(ω)), energy loss (L(ω)) and reflectivity (R(ω)) were also evaluated. Because of their large absorption and small reflectivity in the UV-VIS range, these HDPs possess considerable potential for applications in optoelectronic devices. In addition, we have also analyzed the thermoelectric properties which revealed that Cs2NaMoCl6 achieve higher efficiency with ZT value of over 0.8 at room temperature which signifies the importance of current study.
本研究采用密度泛函理论(DFT)探讨了卤化物双包晶石(HDPs)A2NaMoCl6(A = Cs,Rb)的结构、电子、磁性、光学、机械和热电(TE)特性。A2NaMoCl6 (A = Cs, Rb) 的磁性特征表明,其总磁矩分别为 12.75181μB 和 12.74960 μB。立方 A2NaMoCl6(A = Cs、Rb)的形成焓(ΔH)和公差系数(τ)的计算支持了其稳定性质。负的 ΔH 值和稳定范围内的τ 值证实了该结构的稳定性质。自旋极化带状结构(BS)和状态密度(DOS)分析表明,Rb2NaMoCl6 和 Cs2NaMoCl6 是直接带隙半导体。此外,还评估了它们的光学特性,包括吸收系数(α(ω))、介电常数ε(ω)的实分量(ɛ1(ω))和虚分量(ɛ2(ω))、光导率(σ(ω))、折射率(n(ω))、能量损失(L(ω))和反射率(R(ω))。由于在紫外-可见光范围内具有较大的吸收率和较小的反射率,这些 HDPs 在光电器件中具有相当大的应用潜力。此外,我们还分析了热电性能,结果表明 Cs2NaMoCl6 在室温下的效率更高,ZT 值超过 0.8,这表明了当前研究的重要性。
{"title":"Unraveling the complexities of A2NaMoCl6 (A=Cs, Rb) halide double perovskites through theoretical methods","authors":"Adel El-marghany ,&nbsp;Khair Muhammad ,&nbsp;Muhammad Sajid ,&nbsp;Mubashir Nazar ,&nbsp;M. Kashif Masood ,&nbsp;Nasarullah ,&nbsp;Yazen M. Alawaideh ,&nbsp;Javed Rehman","doi":"10.1016/j.jpcs.2024.112477","DOIUrl":"10.1016/j.jpcs.2024.112477","url":null,"abstract":"<div><div>This study explores the structural, electronic, magnetic, optical, mechanical and thermoelectric (TE) properties of halide double perovskites (HDPs) A<sub>2</sub>NaMoCl<sub>6</sub> (A = Cs, Rb) using density functional theory (DFT). The magnetic features of A<sub>2</sub>NaMoCl<sub>6</sub> (A = Cs, Rb) showed that the total magnetic moments of 12.75181μ<sub>B</sub> and 12.74960 μ<sub>B</sub>, respectively. The stable nature of cubic A<sub>2</sub>NaMoCl<sub>6</sub> (A = Cs, Rb) is supported by calculating the formation enthalpy (ΔH) and tolerance factor(τ). The negative ΔH values and τ values within stability range confirmed the stable nature of structure. Spin-polarized band structure (BS) and density of states (DOS) analysis show that Rb<sub>2</sub>NaMoCl<sub>6</sub> and Cs<sub>2</sub>NaMoCl<sub>6</sub> are direct bandgap semiconductors. Additionally, the optical properties including the absorption coefficient (α(ω)), real (ɛ<sub>1</sub>(ω)) and imaginary (ɛ<sub>2</sub>(ω)) components of the dielectric function <em>ε</em>(ω), optical conductivity (σ(ω)), refractive index (n(ω)), energy loss (L(ω)) and reflectivity (R(ω)) were also evaluated. Because of their large absorption and small reflectivity in the UV-VIS range, these HDPs possess considerable potential for applications in optoelectronic devices. In addition, we have also analyzed the thermoelectric properties which revealed that Cs2NaMoCl6 achieve higher efficiency with ZT value of over 0.8 at room temperature which signifies the importance of current study.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112477"},"PeriodicalIF":4.3,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Observation of higher-order gyrotropic modes and energy transfer in cylindrical ferromagnetic nanodots-based square lattices 观察圆柱形铁磁纳米点方格中的高阶陀螺模式和能量传递
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112475
Payal Bhattacharjee , Saswati Barman
We investigated and reported on a wide variety of gyrotropic modes in both isolated thick cylindrical magnetic vortices and lattices of such magnetic vortices arranged in square-lattice structures. In significantly thicker magnetic vortices, we see a higher-order flexure modes in addition to the uniform gyrotropic modes. We thoroughly examined the variation of the frequency and intensity of these modes with the thickness of the magnetic nanodots forming a vortex. We specifically looked at how the thickness, diameter, and aspect ratio of a single magnetic vortex and magnetic vortex lattice in various configurations affect the mode frequencies. When the magnetic vortex at the center is excited by an a.c. spin-polarized current with an excitation frequency equal to the collective gyrotropic frequencies of the lattice, we discuss the dynamics of the transfer of magnetic energy at three high symmetry points of the three-dimensional lattice of Permalloy nanodots with a vortex structure. The energy transmission in these lattice systems is estimated using the power and phase distributions for such configurations. Lattice configurations with substantially thicker nanodots consisting of uniform modes and higher-order flexure modes in the Eigen spectrum have transmission with uniform modes in specific directions and suppression in others, acting as a magnonic filter, and no transmission at all with higher-order modes. Such magnonic vortex lattice structures seek to improve the future prospects of technology and provide emerging applications in information processing devices, magnonic filters, three-dimensional waveguides, and magnonic crystals.
我们研究并报告了孤立的厚圆柱形磁涡旋和以方格结构排列的此类磁涡旋晶格中的各种陀螺回转模式。在明显更厚的磁涡旋中,除了均匀的回转模式外,我们还看到了更高阶的挠曲模式。我们深入研究了这些模式的频率和强度随形成涡旋的磁性纳米点厚度的变化。我们特别研究了不同配置的单个磁涡旋和磁涡旋晶格的厚度、直径和长宽比如何影响模式频率。当中心的磁漩涡被交流自旋极化电流激发时,激发频率等于晶格的集体陀螺频率,我们讨论了具有漩涡结构的坡莫合金纳米点三维晶格的三个高对称点的磁能传递动力学。我们利用这种配置的功率和相位分布来估算这些晶格系统中的能量传输。在特征谱中,由均匀模式和高阶挠曲模式组成的纳米点晶格配置厚度很大,在特定方向上具有均匀模式的传输能力,而在其他方向上则受到抑制,起到了磁性滤波器的作用,而高阶模式则完全没有传输能力。这种磁旋涡晶格结构有望改善未来的技术前景,并在信息处理设备、磁滤波器、三维波导和磁晶体方面提供新兴应用。
{"title":"Observation of higher-order gyrotropic modes and energy transfer in cylindrical ferromagnetic nanodots-based square lattices","authors":"Payal Bhattacharjee ,&nbsp;Saswati Barman","doi":"10.1016/j.jpcs.2024.112475","DOIUrl":"10.1016/j.jpcs.2024.112475","url":null,"abstract":"<div><div>We investigated and reported on a wide variety of gyrotropic modes in both isolated thick cylindrical magnetic vortices and lattices of such magnetic vortices arranged in square-lattice structures. In significantly thicker magnetic vortices, we see a higher-order flexure modes in addition to the uniform gyrotropic modes. We thoroughly examined the variation of the frequency and intensity of these modes with the thickness of the magnetic nanodots forming a vortex. We specifically looked at how the thickness, diameter, and aspect ratio of a single magnetic vortex and magnetic vortex lattice in various configurations affect the mode frequencies. When the magnetic vortex at the center is excited by an a.c. spin-polarized current with an excitation frequency equal to the collective gyrotropic frequencies of the lattice, we discuss the dynamics of the transfer of magnetic energy at three high symmetry points of the three-dimensional lattice of Permalloy nanodots with a vortex structure. The energy transmission in these lattice systems is estimated using the power and phase distributions for such configurations. Lattice configurations with substantially thicker nanodots consisting of uniform modes and higher-order flexure modes in the Eigen spectrum have transmission with uniform modes in specific directions and suppression in others, acting as a magnonic filter, and no transmission at all with higher-order modes. Such magnonic vortex lattice structures seek to improve the future prospects of technology and provide emerging applications in information processing devices, magnonic filters, three-dimensional waveguides, and magnonic crystals.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112475"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703463","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Systematic study of spin dependent electronic, mechanical, optoelectronic and thermoelectric properties of halide double perovskites K2CuCrZ6 (Z = Cl, Br): DFT-calculations 系统研究卤化物双包晶 K2CuCrZ6(Z = Cl、Br)的自旋相关电子、机械、光电和热电特性:DFT 计算
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112474
N.A. Noor , M. Aslam Khan , Shanawer Niaz , Sohail Mumtaz , Sadia Nazir , Khalid M. Elhindi
Since spintronic devices can operate at far higher speeds, with less power consumption, and with unlimited durability, it is a developing subject that might eventually replace traditional electronics. Double perovskites have strong spin polarization ferromagnetism, which makes them ideal materials for spintronics. Density Functional Theory has been used in the current study to examine the structural, optoelectronic, magnetic, and thermoelectric characteristics of K2CuCrCl6 and K2CuCrBr6. PBE-sol is used to compute exchange correlation potential, and mBJ potential is used to measure bandgap accurately. The two materials demonstrate a cubic structure and thermodynamic stability, as demonstrated by their respective volume optimization and negative formation energy values. Materials that are ferromagnetic can be identified by their exchange constant values and spin-based energy-volume optimization. It has been noted that the primary contribution in net magnetic moment resulting from exchange splitting and the source for ferromagnetism is the 3-d states of Cr. Additionally, studies of band structure and density-of-states reveal that materials are semiconducting, having indirect bandgap values of 1.3 eV and 1.2 eV for K2CuCrCl6 and K2CuCrBr6, respectively, and substantial ultraviolet absorption in the optical spectra of the materials. In conclusion, the study of thermoelectric characteristics involves the assessment of thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit (ZT). K2CuCrCl6 and K2CuCrBr6 both exhibit a high ZT, with values of 0.77 and 0.71, respectively. The findings of electronic and magnetic characteristics of K₂CuCrZ₆ (Z = Cl, Br) reveal that these investigated materials hold significant potential for applications in advanced technologies like spintronic and optoelectronic devices in which their stability and tunable magnetic behavior could be leveraged to develop versatile and more efficient components.
由于自旋电子器件的运行速度远高于传统电子器件,而且功耗更低,耐用性无限,因此它是一个不断发展的课题,最终有可能取代传统电子器件。双包晶石具有很强的自旋极化铁磁性,是自旋电子学的理想材料。本研究采用密度泛函理论研究了 K2CuCrCl6 和 K2CuCrBr6 的结构、光电、磁性和热电特性。PBE-sol 用于计算交换相关势,mBJ 势用于精确测量带隙。这两种材料显示出立方结构和热力学稳定性,它们各自的体积优化和负形成能值也证明了这一点。铁磁性材料可通过其交换常数值和基于自旋的能量-体积优化来识别。人们注意到,交换分裂产生的净磁矩和铁磁性的主要来源是铬的 3-d 态。此外,对带状结构和态密度的研究表明,材料是半导体材料,K2CuCrCl6 和 K2CuCrBr6 的间接带隙值分别为 1.3 eV 和 1.2 eV,而且材料的光学光谱具有大量紫外线吸收。总之,热电特性研究涉及热导率和电导率、塞贝克系数、功率因数和优点系数(ZT)的评估。K2CuCrCl6 和 K2CuCrBr6 的 ZT 值都很高,分别为 0.77 和 0.71。对 K₂CuCrZ₆(Z = Cl、Br)的电子和磁特性的研究结果表明,这些被研究的材料在自旋电子和光电器件等先进技术领域具有巨大的应用潜力,可以利用它们的稳定性和可调磁性来开发多功能和更高效的元件。
{"title":"Systematic study of spin dependent electronic, mechanical, optoelectronic and thermoelectric properties of halide double perovskites K2CuCrZ6 (Z = Cl, Br): DFT-calculations","authors":"N.A. Noor ,&nbsp;M. Aslam Khan ,&nbsp;Shanawer Niaz ,&nbsp;Sohail Mumtaz ,&nbsp;Sadia Nazir ,&nbsp;Khalid M. Elhindi","doi":"10.1016/j.jpcs.2024.112474","DOIUrl":"10.1016/j.jpcs.2024.112474","url":null,"abstract":"<div><div>Since spintronic devices can operate at far higher speeds, with less power consumption, and with unlimited durability, it is a developing subject that might eventually replace traditional electronics. Double perovskites have strong spin polarization ferromagnetism, which makes them ideal materials for spintronics. Density Functional Theory has been used in the current study to examine the structural, optoelectronic, magnetic, and thermoelectric characteristics of K<sub>2</sub>CuCrCl<sub>6</sub> and K<sub>2</sub>CuCrBr<sub>6</sub>. PBE-sol is used to compute exchange correlation potential, and mBJ potential is used to measure bandgap accurately. The two materials demonstrate a cubic structure and thermodynamic stability, as demonstrated by their respective volume optimization and negative formation energy values. Materials that are ferromagnetic can be identified by their exchange constant values and spin-based energy-volume optimization. It has been noted that the primary contribution in net magnetic moment resulting from exchange splitting and the source for ferromagnetism is the 3-d states of Cr. Additionally, studies of band structure and density-of-states reveal that materials are semiconducting, having indirect bandgap values of 1.3 eV and 1.2 eV for K<sub>2</sub>CuCrCl<sub>6</sub> and K<sub>2</sub>CuCrBr<sub>6</sub>, respectively, and substantial ultraviolet absorption in the optical spectra of the materials. In conclusion, the study of thermoelectric characteristics involves the assessment of thermal and electrical conductivities, Seebeck coefficient, power factor, and figure of merit (ZT). K<sub>2</sub>CuCrCl<sub>6</sub> and K<sub>2</sub>CuCrBr<sub>6</sub> both exhibit a high ZT, with values of 0.77 and 0.71, respectively. The findings of electronic and magnetic characteristics of K₂CuCrZ₆ (Z = Cl, Br) reveal that these investigated materials hold significant potential for applications in advanced technologies like spintronic and optoelectronic devices in which their stability and tunable magnetic behavior could be leveraged to develop versatile and more efficient components.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112474"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Carbon monochalcogenides/graphene van der Waals heterostructures for sustainable energy harvesting 用于可持续能量收集的碳单质/石墨烯范德华异质结构
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112476
Amit K. Bhojani , Hardik L. Kagdada , Dheeraj K. Singh
We constructed the van der Waals (vdW) heterostructures by stacking graphene (G) on top of carbon-based monochalcogenides (CX; X = S, Se, and Te) monolayer in two different patterns (I and II) and predicted various physical properties through first-principles calculations. Among the six heterostructures, three systems (CS/G in Pattern-I and II, and CSe/G in Pattern-II) were found to be most stable. Additionally, the calculated electronic properties confirmed that the CS/G and CSe/G heterostructures in Pattern II are indirect semiconductors with narrow band gap values of 0.49 and 0.30 eV, respectively. Notably, both heterostructures (CS/G and CSe/G) exhibit significantly larger electron carrier mobilities of 762.83 and 206.84 m2/Vs at room temperature, respectively. Furthermore, intrinsic and interface dipoles in both heterostructures were found to align along the +z axis, enhancing charge transfer at the interface and narrowing the band gap, particularly in CSe/G. This polarization effect contributes to the observed high electron mobility and thermoelectric performance. Electronic transport coefficients like the Seebeck coefficient, electrical conductivity, and thermoelectric power factor are predicted using the Boltzmann transport theory implemented in the BoltzTrap code. The highest power factor 249 mW/mK2 was achieved for the CSe/G heterostructure at 300K, demonstrating its ability for good thermoelectric purposes. Besides, the computed optical properties revealed the potential of the CS/G heterostructure as a light absorber with an excellent solar light energy conversion efficiency (η) of 23.57 % for solar cell device applications. Our predictions show that the novel 2D CX/G vdW heterostructures could be promising candidates for designing new solar and heat energy harvesting devices.
我们将石墨烯(G)堆叠在碳基单质(CX;X = S、Se 和 Te)单层上,以两种不同的模式(I 和 II)构建了范德华(vdW)异质结构,并通过第一原理计算预测了各种物理性质。在这六种异质结构中,有三种体系(模式 I 和 II 中的 CS/G,以及模式 II 中的 CSe/G)最为稳定。此外,计算得出的电子特性证实,图案 II 中的 CS/G 和 CSe/G 异质结构是间接半导体,其窄带隙值分别为 0.49 和 0.30 eV。值得注意的是,这两种异质结构(CS/G 和 CSe/G)在室温下的电子载流子迁移率分别为 762.83 和 206.84 m2/Vs,明显高于其他异质结构。此外,两种异质结构中的本征和界面偶极子都沿着 +z 轴排列,从而增强了界面上的电荷转移,缩小了带隙,尤其是在 CSe/G 中。这种极化效应有助于观察到高电子迁移率和热电性能。利用 BoltzTrap 代码中的玻尔兹曼输运理论预测了塞贝克系数、电导率和热电功率因数等电子输运系数。在 300K 温度下,CSe/G 异质结构的最高功率因数达到 249 mW/mK2,证明了其具有良好的热电功能。此外,计算得出的光学特性显示,CS/G 异质结构具有作为光吸收体的潜力,其太阳能光能转换效率(η)为 23.57%,可用于太阳能电池装置。我们的预测表明,新型二维 CX/G vdW 异质结构有可能成为设计新型太阳能和热能收集器件的理想候选材料。
{"title":"Carbon monochalcogenides/graphene van der Waals heterostructures for sustainable energy harvesting","authors":"Amit K. Bhojani ,&nbsp;Hardik L. Kagdada ,&nbsp;Dheeraj K. Singh","doi":"10.1016/j.jpcs.2024.112476","DOIUrl":"10.1016/j.jpcs.2024.112476","url":null,"abstract":"<div><div>We constructed the van der Waals (vdW) heterostructures by stacking graphene (G) on top of carbon-based monochalcogenides (CX; X = S, Se, and Te) monolayer in two different patterns (I and II) and predicted various physical properties through first-principles calculations. Among the six heterostructures, three systems (CS/G in Pattern-I and II, and CSe/G in Pattern-II) were found to be most stable. Additionally, the calculated electronic properties confirmed that the CS/G and CSe/G heterostructures in Pattern II are indirect semiconductors with narrow band gap values of 0.49 and 0.30 eV, respectively. Notably, both heterostructures (CS/G and CSe/G) exhibit significantly larger electron carrier mobilities of 762.83 and 206.84 <span><math><mrow><msup><mi>m</mi><mn>2</mn></msup><mo>/</mo><mi>V</mi><mi>s</mi></mrow></math></span> at room temperature, respectively. Furthermore, intrinsic and interface dipoles in both heterostructures were found to align along the +z axis, enhancing charge transfer at the interface and narrowing the band gap, particularly in CSe/G. This polarization effect contributes to the observed high electron mobility and thermoelectric performance. Electronic transport coefficients like the Seebeck coefficient, electrical conductivity, and thermoelectric power factor are predicted using the Boltzmann transport theory implemented in the BoltzTrap code. The highest power factor <span><math><mrow><mn>249</mn></mrow></math></span> <span><math><mrow><mi>m</mi><mi>W</mi><mo>/</mo><mi>m</mi><msup><mi>K</mi><mn>2</mn></msup></mrow></math></span> was achieved for the CSe/G heterostructure at <span><math><mrow><mn>300</mn><mspace></mspace><mi>K</mi></mrow></math></span>, demonstrating its ability for good thermoelectric purposes. Besides, the computed optical properties revealed the potential of the CS/G heterostructure as a light absorber with an excellent solar light energy conversion efficiency <span><math><mrow><mo>(</mo><mi>η</mi><mo>)</mo></mrow></math></span> of 23.57 % for solar cell device applications. Our predictions show that the novel 2D CX/G vdW heterostructures could be promising candidates for designing new solar and heat energy harvesting devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112476"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
N/O co-doped litchi peel derived porous carbon materials for supercapacitors 用于超级电容器的 N/O 共掺荔枝皮衍生多孔碳材料
IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-19 DOI: 10.1016/j.jpcs.2024.112472
Yuanyuan Wang, Xingshen Dong, Yingjing Xia, Wenyi Wang, Xueqin Wang, Yanxiu Liu, Peng Qiao, Geng Zhang, Shetian Liu
Biomass-derived porous carbon materials, enriched with heteroatom doping, particularly nitrogen and oxygen, have garnered significant attention as promising candidates for supercapacitor electrodes. By utilizing litchi peel, a byproduct of the widely cultivated fruit, as a precursor, we successfully synthesized a series of N/O co-doped porous carbon materials (NO-LPC-y). Notably, NO-LPC-1 exhibits a remarkable specific surface area of 996.05 m2 g−1 and a substantial microporosity percentage of 50.94 %. The high content of nitrogen (6.3 %) and oxygen (18.01 %) synergistically enhances the wettability and capacitance properties of the material. In a 6 M KOH three-electrode system, NO-LPC-1 demonstrated a specific capacitance of 320.0 F g−1, accompanied by an impressive capacitance retention of 74.66 %. Furthermore, symmetric supercapacitors constructed with NO-LPC-1 achieved notable energy densities ranging from 8.63 (250 Wh·kg−1/6 M KOH) to 15.36 Wh·kg−1 (400.1 W kg−1/1 M Na2SO4) in various electrolytes while displaying remarkable cycling stability, retaining 96.9 % of their initial capacitance after 12,000 charge/discharge cycles. This study validates the efficacy of our method in enhancing the electrochemical properties of biomass-derived porous carbon electrodes, thereby advancing the development of high-performance supercapacitors.
作为超级电容器电极的理想候选材料,富含杂原子(尤其是氮和氧)的生物质多孔碳材料已引起广泛关注。我们利用荔枝皮(一种广泛栽培水果的副产品)作为前体,成功合成了一系列氮/氧共掺多孔碳材料(NO-LPC-y)。值得注意的是,NO-LPC-1 的比表面积高达 996.05 m2 g-1,微孔率高达 50.94 %。高含量的氮(6.3%)和氧(18.01%)协同增强了材料的润湿性和电容特性。在 6 M KOH 三电极系统中,NO-LPC-1 的比电容为 320.0 F g-1,电容保持率高达 74.66%。此外,用 NO-LPC-1 构建的对称超级电容器在各种电解质中实现了从 8.63(250 Wh-kg-1/6 M KOH)到 15.36 Wh-kg-1(400.1 W kg-1/1 M Na2SO4)不等的显著能量密度,同时显示出显著的循环稳定性,在 12,000 次充电/放电循环后仍能保持 96.9% 的初始电容。这项研究验证了我们的方法在提高生物质多孔碳电极电化学性能方面的功效,从而推动了高性能超级电容器的开发。
{"title":"N/O co-doped litchi peel derived porous carbon materials for supercapacitors","authors":"Yuanyuan Wang,&nbsp;Xingshen Dong,&nbsp;Yingjing Xia,&nbsp;Wenyi Wang,&nbsp;Xueqin Wang,&nbsp;Yanxiu Liu,&nbsp;Peng Qiao,&nbsp;Geng Zhang,&nbsp;Shetian Liu","doi":"10.1016/j.jpcs.2024.112472","DOIUrl":"10.1016/j.jpcs.2024.112472","url":null,"abstract":"<div><div>Biomass-derived porous carbon materials, enriched with heteroatom doping, particularly nitrogen and oxygen, have garnered significant attention as promising candidates for supercapacitor electrodes. By utilizing litchi peel, a byproduct of the widely cultivated fruit, as a precursor, we successfully synthesized a series of N/O co-doped porous carbon materials (NO-LPC-<em>y</em>). Notably, NO-LPC-1 exhibits a remarkable specific surface area of 996.05 m<sup>2</sup> g<sup>−1</sup> and a substantial microporosity percentage of 50.94 %. The high content of nitrogen (6.3 %) and oxygen (18.01 %) synergistically enhances the wettability and capacitance properties of the material. In a 6 M KOH three-electrode system, NO-LPC-1 demonstrated a specific capacitance of 320.0 F g<sup>−1</sup>, accompanied by an impressive capacitance retention of 74.66 %. Furthermore, symmetric supercapacitors constructed with NO-LPC-1 achieved notable energy densities ranging from 8.63 (250 Wh·kg<sup>−1</sup>/6 M KOH) to 15.36 Wh·kg<sup>−1</sup> (400.1 W kg<sup>−1</sup>/1 M Na<sub>2</sub>SO<sub>4</sub>) in various electrolytes while displaying remarkable cycling stability, retaining 96.9 % of their initial capacitance after 12,000 charge/discharge cycles. This study validates the efficacy of our method in enhancing the electrochemical properties of biomass-derived porous carbon electrodes, thereby advancing the development of high-performance supercapacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112472"},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
Journal of Physics and Chemistry of Solids
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1