Solid State Communications最新文献

英文中文

Study of the magnetic and structural properties of the simple perovskite YFeO3 简单过氧化物 YFeO3 的磁性和结构特性研究

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-09 DOI: 10.1016/j.ssc.2024.115719

T.E. Soto , E. Martínez-Aguilar , C. Carvallo , B. Aguilar

In the present work, an experimental and theoretical study of the synthesis, magnetic, and structural properties of simple perovskite compounds YFeO₃ has been investigated based on their potential applications, such as: solid oxide fuel cells, electrochemical sensors, sensor materials, magneto-optical materials, etc. Experimentally, the synthesis was carried out by the sol-gel method. X-rays and Rietveld refinements confirmed the orthorhombic structure. Scanning electron microscopy observations confirmed agglomerates of simple perovskite particles YFeO₃. The study of the magnetic phase of the simple perovskite YFeO₃ showed that it behaves like a weak ferromagnetic, this property delimits and directs magnetic fields into well-defined trajectories. On the other hand, the structural results, from a theoretical point of view, are in good agreement with the experimental ones. Through energy comparison, a possible competition was identified between the FM and AFM states, where the electronic properties are associated with the directional nature of the hybridization between the p orbitals of oxygen and the t₂g states, where the superexchange mechanism prevails with e oxygen as mediator.

本研究从固体氧化物燃料电池、电化学传感器、传感材料、磁光材料等的潜在应用出发，对简单过氧化物化合物 YFeO3 的合成、磁性和结构特性进行了实验和理论研究。实验采用溶胶-凝胶法进行合成。X 射线和里特维尔德精炼证实了其正方体结构。扫描电子显微镜观察证实了简单的包晶颗粒 YFeO3 的团聚。对简单包晶YFeO3磁性相的研究表明，它的行为类似于弱铁磁性，这种特性限定并引导磁场进入定义明确的轨迹。另一方面，从理论角度来看，结构结果与实验结果十分吻合。通过能量比较，确定了调频态和调幅态之间可能存在的竞争，其电子特性与氧的 p 轨道和 t2g 态之间杂化的方向性有关，其中以 e 氧为中介的超交换机制占主导地位。

{"title":"Study of the magnetic and structural properties of the simple perovskite YFeO3","authors":"T.E. Soto , E. Martínez-Aguilar , C. Carvallo , B. Aguilar","doi":"10.1016/j.ssc.2024.115719","DOIUrl":"10.1016/j.ssc.2024.115719","url":null,"abstract":"<div><div>In the present work, an experimental and theoretical study of the synthesis, magnetic, and structural properties of simple perovskite compounds YFeO<sub>3</sub> has been investigated based on their potential applications, such as: solid oxide fuel cells, electrochemical sensors, sensor materials, magneto-optical materials, etc. Experimentally, the synthesis was carried out by the sol-gel method. X-rays and Rietveld refinements confirmed the orthorhombic structure. Scanning electron microscopy observations confirmed agglomerates of simple perovskite particles YFeO<sub>3</sub>. The study of the magnetic phase of the simple perovskite YFeO<sub>3</sub> showed that it behaves like a weak ferromagnetic, this property delimits and directs magnetic fields into well-defined trajectories. On the other hand, the structural results, from a theoretical point of view, are in good agreement with the experimental ones. Through energy comparison, a possible competition was identified between the FM and AFM states, where the electronic properties are associated with the directional nature of the hybridization between the p orbitals of oxygen and the <em>t</em><sub><em>2</em></sub><em>g</em> states, where the superexchange mechanism prevails with e oxygen as mediator.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115719"},"PeriodicalIF":2.1,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142434145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tuning the photocatalytic performance of halide perovskites for efficient solar hydrogen production: A DFT study of CsGeCl3-xXx (X= Br, I) 调节卤化物过氧化物的光催化性能以实现高效太阳能制氢：CsGeCl3-xXx (X= Br, I) 的 DFT 研究

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-09 DOI: 10.1016/j.ssc.2024.115721

Mihade El Akkel, Hamid Ez-Zahraouy

Photoelectrochemical water splitting holds immense potential for sustainable hydrogen production to address mounting energy demands. However, the development of efficient and cost-effective photocatalysts remains a significant challenge. Perovskites, recognized for their cost-effectiveness and tunable characteristics, show potential as viable candidates in this context. Our investigation is the first to mark the photocatalytic efficacy of CsGeCl₃. The findings reveal a modest solar-to-hydrogen (STH) efficiency of 0.74 % due to its wide bandgap energy. Halide mixing with iodine and bromine significantly improves the STH efficiencies, reaching approximately 8.47 %. In addition, applying uniaxial compressive stress further boosts the efficiency to 14.6 %. In this study, we employed the density functional theory (DFT) through the WIEN2k software to scrutinize the structural, electronic, optical, photocatalytic, and thermoelectric properties of all the studied structures. Furthermore, the study evaluated the compounds' capacity for CO₂ photoreduction, susceptibility to degradation, and the influence of pH on their photocatalytic performance. The insights gained from this work contribute to the development of efficient and cost-effective perovskite-based photocatalysts for renewable hydrogen production.

光电化学水分裂在可持续制氢方面具有巨大潜力，可满足日益增长的能源需求。然而，开发高效且具有成本效益的光催化剂仍是一项重大挑战。在这一背景下，因其成本效益和可调特性而被公认为可行候选材料的过氧化物显示出了潜力。我们的研究首次标明了 CsGeCl3 的光催化功效。研究结果表明，由于其带隙能量较宽，太阳能转化为氢气（STH）的效率为 0.74%。与碘和溴的卤化物混合可显著提高 STH 效率，达到约 8.47%。此外，施加单轴压应力可将效率进一步提高到 14.6%。在这项研究中，我们通过 WIEN2k 软件采用密度泛函理论（DFT）仔细研究了所有研究结构的结构、电子、光学、光催化和热电性能。此外，研究还评估了这些化合物的二氧化碳光氧化能力、降解敏感性以及 pH 值对其光催化性能的影响。这项研究获得的启示有助于开发高效、经济的珍珠岩基光催化剂，用于可再生制氢。

{"title":"Tuning the photocatalytic performance of halide perovskites for efficient solar hydrogen production: A DFT study of CsGeCl3-xXx (X= Br, I)","authors":"Mihade El Akkel, Hamid Ez-Zahraouy","doi":"10.1016/j.ssc.2024.115721","DOIUrl":"10.1016/j.ssc.2024.115721","url":null,"abstract":"<div><div>Photoelectrochemical water splitting holds immense potential for sustainable hydrogen production to address mounting energy demands. However, the development of efficient and cost-effective photocatalysts remains a significant challenge. Perovskites, recognized for their cost-effectiveness and tunable characteristics, show potential as viable candidates in this context. Our investigation is the first to mark the photocatalytic efficacy of CsGeCl<sub>3</sub>. The findings reveal a modest solar-to-hydrogen (STH) efficiency of 0.74 % due to its wide bandgap energy. Halide mixing with iodine and bromine significantly improves the STH efficiencies, reaching approximately 8.47 %. In addition, applying uniaxial compressive stress further boosts the efficiency to 14.6 %. In this study, we employed the density functional theory (DFT) through the WIEN2k software to scrutinize the structural, electronic, optical, photocatalytic, and thermoelectric properties of all the studied structures. Furthermore, the study evaluated the compounds' capacity for CO<sub>2</sub> photoreduction, susceptibility to degradation, and the influence of pH on their photocatalytic performance. The insights gained from this work contribute to the development of efficient and cost-effective perovskite-based photocatalysts for renewable hydrogen production.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115721"},"PeriodicalIF":2.1,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electronic structure of excited states in carbon monoxide 一氧化碳激发态的电子结构

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-09 DOI: 10.1016/j.ssc.2024.115713

Andrey V. Popov , Olga S. Melnikova , Natalia V. Melnikova

A general theoretical approach to modeling electronic excited states based on a non-Hermitian Hamiltonian is proposed. The proposed analytical model has several advantages. Firstly, it allows all excited states to be targeted by specifying a single excitation parameter. Consequently, all states (ground or excited) are treated equally. Secondly, it allows the consideration of excitations of any nature and power. Thirdly, it provides an estimation of the lifetime of the excited states using a unified approach. We provide a theoretical investigation of the new metastable states in carbon monoxide using this approach. Finally, the electronic structure and the decay time of the excited states in carbon monoxide are discussed.

本文提出了一种基于非赫米提哈密顿的电子激发态建模的一般理论方法。所提出的分析模型有几个优点。首先，只需指定一个激发参数，就能针对所有激发态进行分析。因此，所有状态（基态或激发态）都能得到平等对待。其次，它允许考虑任何性质和功率的激发。第三，它采用统一的方法估算激发态的寿命。我们利用这种方法对一氧化碳中的新陨变态进行了理论研究。最后，我们讨论了一氧化碳中激发态的电子结构和衰变时间。

引用次数: 0

Arsenic-doped HgCdTe: FTIR photoluminescence and photoreflectance spectroscopy study 砷掺杂碲化镉汞：傅立叶变换红外光发光和光反射光谱研究

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-05 DOI: 10.1016/j.ssc.2024.115720

M.S. Ruzhevich , K.D. Mynbaev , D.D. Firsov , I.V. Chumanov , O.S. Komkov , D.V. Marin , V.S. Varavin , M.V. Yakushev

Photoluminescence (PL) and photoreflectance (PR) spectroscopy were used for the optical study of arsenic doping of HgCdTe grown by molecular beam epitaxy (MBE). Un-doped and arsenic-doped material with cadmium telluride molar fraction x = 0.29 grown under similar conditions and subjected to similar types of annealing was studied. The PL spectra of the un-doped material featured signatures of intrinsic defects associated with mercury vacancy, excessive tellurium, and related complexes. In the arsenic-doped material, optical signatures of these defects appeared to be suppressed. After arsenic activation, shallow (7–8 meV) acceptor levels were found in the material. These were attributed to the dopant activation, which was confirmed with electrical studies showing p-type conductivity with hole concentration ∼10¹⁶ cm⁻³. The studies showed that the actual pattern of arsenic doping in HgCdTe can be indeed screened by intrinsic defects, which are inherent to MBE-grown HgCdTe and tend to interact with the dopant.

光致发光（PL）和光致反射（PR）光谱被用于分子束外延（MBE）生长的碲化镉汞的砷掺杂光学研究。研究了在类似条件下生长的未掺杂和砷掺杂的碲化镉摩尔分数 x = 0.29 的材料，并对其进行了类似的退火处理。未掺杂材料的聚光光谱显示出与汞空位、过量碲及相关复合物有关的本征缺陷。在掺砷材料中，这些缺陷的光学特征似乎被抑制了。砷活化后，在材料中发现了较浅（7-8 meV）的受体水平。这归因于掺杂剂的活化，电学研究也证实了这一点，电洞浓度为 1016 cm-3 的材料具有 p 型导电性。研究表明，HgCdTe 中砷掺杂的实际模式确实可以被固有缺陷所屏蔽，这些缺陷是 MBE 生长的 HgCdTe 所固有的，往往会与掺杂剂相互作用。

{"title":"Arsenic-doped HgCdTe: FTIR photoluminescence and photoreflectance spectroscopy study","authors":"M.S. Ruzhevich , K.D. Mynbaev , D.D. Firsov , I.V. Chumanov , O.S. Komkov , D.V. Marin , V.S. Varavin , M.V. Yakushev","doi":"10.1016/j.ssc.2024.115720","DOIUrl":"10.1016/j.ssc.2024.115720","url":null,"abstract":"<div><div>Photoluminescence (PL) and photoreflectance (PR) spectroscopy were used for the optical study of arsenic doping of HgCdTe grown by molecular beam epitaxy (MBE). Un-doped and arsenic-doped material with cadmium telluride molar fraction <em>x</em> = 0.29 grown under similar conditions and subjected to similar types of annealing was studied. The PL spectra of the un-doped material featured signatures of intrinsic defects associated with mercury vacancy, excessive tellurium, and related complexes. In the arsenic-doped material, optical signatures of these defects appeared to be suppressed. After arsenic activation, shallow (7–8 meV) acceptor levels were found in the material. These were attributed to the dopant activation, which was confirmed with electrical studies showing <em>p</em>-type conductivity with hole concentration ∼10<sup>16</sup> cm<sup>−3</sup>. The studies showed that the actual pattern of arsenic doping in HgCdTe can be indeed screened by intrinsic defects, which are inherent to MBE-grown HgCdTe and tend to interact with the dopant.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115720"},"PeriodicalIF":2.1,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Improving piezoelectric performance in PMN-0.26 PT single crystal via low frequency AC poling 通过低频交流极化提高 PMN-0.26 PT 单晶体的压电性能

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-05 DOI: 10.1016/j.ssc.2024.115714

Xiyue Ding , Bijun Fang , Jilei Li , Tingyu Deng , Jie Jiao , Wenning Di , Di Lin , Li Lu , Haosu Luo

In this experiment, the alternating current poling (ACP) was applied to the 0.74 Pb(Mg_1/3Nb_2/3)O₃-0.26PbTiO₃ (PMN-0.26 PT) single crystal to explore the impact of low frequency (0.1 Hz) ACP on electrical performance. When the poling condition is loading 5 cycles at 14 kV/cm, high piezoelectric coefficient d₃₃ of 1780 pC/N and giant dielectric constant of 5881 are obtained for the ACP treatment sample, enhanced 42.4 % and 14.3 % by contrast with the conventional direct current poling (DCP), respectively. The values of coercive field, maximum strain, and converse piezoelectric constant d₃₃∗ vary considerably around the ferroelectric phase transition detected by polarization-electric field, as well as bipolar and unipolar electric field-induced strain hysteresis loops. In addition, the domain configuration of the ACP sample presents a more periodic stripe-like structure with narrower width and relatively more uniformity after three months aging as compared with the DCP sample, showing the importance of domain engineering in enhancing electrical performance of ferroelectric single crystals.

在本实验中，对 0.74 Pb(Mg1/3Nb2/3)O3-0.26PbTiO3 (PMN-0.26 PT) 单晶施加了交流电极化（ACP），以探索低频（0.1 Hz）ACP 对电气性能的影响。当在 14 kV/cm 下加载 5 个周期的极化条件时，ACP 处理样品获得了 1780 pC/N 的高压电系数 d33 和 5881 的巨介电常数，与传统的直流极化 (DCP) 相比，分别提高了 42.4% 和 14.3%。通过极化-电场以及双极和单极电场诱导的应变滞后环检测到的铁电相变周围的矫顽力场、最大应变和反向压电常数 d33∗ 的值变化很大。此外，与 DCP 样品相比，ACP 样品的畴构型在三个月老化后呈现出宽度更窄、相对更均匀的周期性条纹状结构，这表明了畴工程在提高铁电单晶电性能方面的重要性。

{"title":"Improving piezoelectric performance in PMN-0.26 PT single crystal via low frequency AC poling","authors":"Xiyue Ding , Bijun Fang , Jilei Li , Tingyu Deng , Jie Jiao , Wenning Di , Di Lin , Li Lu , Haosu Luo","doi":"10.1016/j.ssc.2024.115714","DOIUrl":"10.1016/j.ssc.2024.115714","url":null,"abstract":"<div><div>In this experiment, the alternating current poling (ACP) was applied to the 0.74 Pb(Mg<sub>1/3</sub>Nb<sub>2/3</sub>)O<sub>3</sub>-0.26PbTiO<sub>3</sub> (PMN-0.26 PT) single crystal to explore the impact of low frequency (0.1 Hz) ACP on electrical performance. When the poling condition is loading 5 cycles at 14 kV/cm, high piezoelectric coefficient d<sub>33</sub> of 1780 pC/N and giant dielectric constant of 5881 are obtained for the ACP treatment sample, enhanced 42.4 % and 14.3 % by contrast with the conventional direct current poling (DCP), respectively. The values of coercive field, maximum strain, and converse piezoelectric constant d<sub>33</sub>∗ vary considerably around the ferroelectric phase transition detected by polarization-electric field, as well as bipolar and unipolar electric field-induced strain hysteresis loops. In addition, the domain configuration of the ACP sample presents a more periodic stripe-like structure with narrower width and relatively more uniformity after three months aging as compared with the DCP sample, showing the importance of domain engineering in enhancing electrical performance of ferroelectric single crystals.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115714"},"PeriodicalIF":2.1,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetron sputtered Zn-Ta2O5 thin films for electronic, thermoelectric, and optical applications 用于电子、热电和光学应用的磁控溅射 Zn-Ta2O5 薄膜

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-04 DOI: 10.1016/j.ssc.2024.115718

Laiba Ashraf , Salma Waseem , Zohra Nazir Kayani , Farman Ullah , Shahid M. Ramay , Murtaza Saleem

In the current study, the optical and electronic properties of Zn-Ta₂O₅ have been investigated as a potential optoelectronic material. Theoretically, the density functional theory was employed to pure and Zn doped Ta₂O₅ compositions using the Wien2k code. For experimental investigations uniform thin films were fabricated by magnetron co-sputtering technique on the silicon substrate. The optical, thermoelectric, electronic, and morphological properties were studied by relating the outcomes of simulations and experimental results providing the correlation among the findings. Graphs of the total density of states and partial density of states revealed the hybridization between the dopant and host orbitals. The p-d hybridization of O and Ta atoms was shown by the density of states. Structural studies reveal the growth of primary phase identified as orthorhombic Ta₂O_5. The grain growth of the Zn-Ta₂O₅ thin films gradually increase as the Zn content was increased and led to more compact film formation. Zn incorporation improves the thermal transport properties by increasing the Seebeck coefficient and reducing thermal conductivity. Band gap values were reduced by increasing the Zn concentration and recorded value was observed as 3.07 eV for Ta₂O₅ and 1.77 eV for maximum zinc concentration. Optical characteristics are measured in relation to photon energy which shows enhancement by the Zn doping. The outcomes of the current study manifest that these materials provide great potential for thermoelectric and optoelectronic applications.

在当前的研究中，研究了作为一种潜在光电材料的 Zn-Ta2O5 的光学和电子特性。理论上，使用 Wien2k 代码对纯 Ta2O5 和掺杂 Zn 的 Ta2O5 成分进行了密度泛函理论分析。为了进行实验研究，采用磁控共溅射技术在硅基底上制作了均匀的薄膜。通过模拟结果和实验结果之间的相关性，对光学、热电、电子和形态特性进行了研究。总态密度和部分态密度图显示了掺杂物和宿主轨道之间的杂化。状态密度显示了 O 原子和 Ta 原子的 p-d 杂化。结构研究揭示了正方体 Ta2O5 主相的生长过程。随着 Zn 含量的增加，Zn-Ta2O5 薄膜的晶粒长大速度逐渐加快，从而形成了更为致密的薄膜。锌的加入提高了塞贝克系数，降低了热导率，从而改善了热传输特性。带隙值随着锌浓度的增加而减小，Ta2O5 的带隙值为 3.07 eV，锌浓度最大时为 1.77 eV。根据光子能量对光学特性进行了测量，结果表明掺入锌后，光学特性得到增强。目前的研究结果表明，这些材料在热电和光电应用方面具有巨大潜力。

{"title":"Magnetron sputtered Zn-Ta2O5 thin films for electronic, thermoelectric, and optical applications","authors":"Laiba Ashraf , Salma Waseem , Zohra Nazir Kayani , Farman Ullah , Shahid M. Ramay , Murtaza Saleem","doi":"10.1016/j.ssc.2024.115718","DOIUrl":"10.1016/j.ssc.2024.115718","url":null,"abstract":"<div><div>In the current study, the optical and electronic properties of Zn-Ta<sub>2</sub>O<sub>5</sub> have been investigated as a potential optoelectronic material. Theoretically, the density functional theory was employed to pure and Zn doped Ta<sub>2</sub>O<sub>5</sub> compositions using the Wien2k code. For experimental investigations uniform thin films were fabricated by magnetron co-sputtering technique on the silicon substrate. The optical, thermoelectric, electronic, and morphological properties were studied by relating the outcomes of simulations and experimental results providing the correlation among the findings. Graphs of the total density of states and partial density of states revealed the hybridization between the dopant and host orbitals. The p-d hybridization of O and Ta atoms was shown by the density of states. Structural studies reveal the growth of primary phase identified as orthorhombic Ta<sub>2</sub>O<sub>5.</sub> The grain growth of the Zn-Ta<sub>2</sub>O<sub>5</sub> thin films gradually increase as the Zn content was increased and led to more compact film formation. Zn incorporation improves the thermal transport properties by increasing the Seebeck coefficient and reducing thermal conductivity. Band gap values were reduced by increasing the Zn concentration and recorded value was observed as 3.07 eV for Ta<sub>2</sub>O<sub>5</sub> and 1.77 eV for maximum zinc concentration. Optical characteristics are measured in relation to photon energy which shows enhancement by the Zn doping. The outcomes of the current study manifest that these materials provide great potential for thermoelectric and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115718"},"PeriodicalIF":2.1,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Role of oxygen in enhancing magnetism of Fe-doped MoSi2N4 monolayer from first-principles study 从第一原理研究看氧在增强掺铁 MoSi2N4 单层磁性中的作用

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-03 DOI: 10.1016/j.ssc.2024.115716

Yueqin Wang , Huan Cao , Fuzhang Chen , Yin Liu

MoSi₂N₄ is a new type of two-dimensional layered material, which is semiconducting with novel valley-physics properties and excellent stability, suggesting its great applications in the field of valleytronics and spintronics. In present work, the spin-polarized electronic structure and magnetic properties of different doping models of MoSi₂N₄ are investigated based on first principles. The results show that Fe doping presents a semi-metallic band structure, inducing a total magnetic moment of 4.01 μ_B. For Fe + O co-doping configuration, further introduction of the O atom increases the total magnetic moment to 5.0 μ_B. The magnetic moments mainly originate from the coupling of Fe-3d and O-2p and Mo-4d and O-2p. Then, the calculations show that the stability of Fe + O + Fe co-doping configuration is enhanced and exhibits antiferromagnetic order with a total magnetic moment of about 0.98 μ_B. Due to the antiferromagnetic interaction, the magnetic moment is mainly derived from the hybridization of Mo-4d and O-2p states, and a transition from semi-metallic to metallic band structure is observed.

MoSi2N4 是一种新型的二维层状材料，它是一种半导体材料，具有新颖的谷物物理特性和优异的稳定性，这表明它在谷物电子学和自旋电子学领域有着巨大的应用前景。本研究基于第一性原理研究了不同掺杂模型 MoSi2N4 的自旋极化电子结构和磁性能。结果表明，Fe 掺杂呈现出半金属带状结构，诱导出 4.01 μB 的总磁矩。对于 Fe + O 共掺配置，进一步引入 O 原子会将总磁矩增加到 5.0 μB。磁矩主要来源于 Fe-3d 和 O-2p 以及 Mo-4d 和 O-2p 的耦合。然后，计算表明，Fe + O + Fe 共掺杂构型的稳定性增强，并表现出反铁磁性秩序，总磁矩约为 0.98 μB。由于反铁磁相互作用，磁矩主要来自于 Mo-4d 和 O-2p 态的杂化，并出现了从半金属到金属的带状结构转变。

{"title":"Role of oxygen in enhancing magnetism of Fe-doped MoSi2N4 monolayer from first-principles study","authors":"Yueqin Wang , Huan Cao , Fuzhang Chen , Yin Liu","doi":"10.1016/j.ssc.2024.115716","DOIUrl":"10.1016/j.ssc.2024.115716","url":null,"abstract":"<div><div>MoSi<sub>2</sub>N<sub>4</sub> is a new type of two-dimensional layered material, which is semiconducting with novel valley-physics properties and excellent stability, suggesting its great applications in the field of valleytronics and spintronics. In present work, the spin-polarized electronic structure and magnetic properties of different doping models of MoSi<sub>2</sub>N<sub>4</sub> are investigated based on first principles. The results show that Fe doping presents a semi-metallic band structure, inducing a total magnetic moment of 4.01 μ<sub>B</sub>. For Fe + O co-doping configuration, further introduction of the O atom increases the total magnetic moment to 5.0 μ<sub>B</sub>. The magnetic moments mainly originate from the coupling of Fe-3<em>d</em> and O-2<em>p</em> and Mo-4<em>d</em> and O-2<em>p</em>. Then, the calculations show that the stability of Fe + O + Fe co-doping configuration is enhanced and exhibits antiferromagnetic order with a total magnetic moment of about 0.98 μ<sub>B</sub>. Due to the antiferromagnetic interaction, the magnetic moment is mainly derived from the hybridization of Mo-4<em>d</em> and O-2<em>p</em> states, and a transition from semi-metallic to metallic band structure is observed.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115716"},"PeriodicalIF":2.1,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical investigation of the thermal conductivity of Ga2O3 polymorphs Ga2O3 多晶体热导率的理论研究

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-03 DOI: 10.1016/j.ssc.2024.115715

Fatima Safieddine , Fouad El Haj Hassan , Michel Kazan

Gallium oxide (Ga₂O₃) is a promising thermal preserving and heat-insulating material; understanding the thermal properties is important to improve its performance in technological applications. The thermal conductivities of Ga₂O₃ polymorphs labeled as α, β, δ, and ε are computed via the Boltzmann phonon transport equation (BTE) employing first-principles techniques. The lattice thermal conductivity tensor k of Ga₂O₃ for temperatures ranging from 50 K to 1000 K is derived using the second and third-order interatomic force constants (IFCs) for the potential based on a generalized gradient approximation (GGA), as well as the phonon dispersion relation, projected density of states (PDOS), and phonon group velocities. The results agree with the observed experimental values of rhombohedral polymorph β-Ga₂O₃ and with the previously calculated results of the other phases. At room temperature, the predicted thermal conductivity of the δ-Ga₂O₃ phase is 15.6 W/(m•K). By breaking down k into mode contributions, it is projected that the optical phonons contribute significantly to the lattice thermal conductivity because of a peculiar phonon dispersion relation.

氧化镓（Ga2O3）是一种前景广阔的保温隔热材料，了解其热学特性对提高其技术应用性能非常重要。本文采用第一原理技术，通过玻尔兹曼声子输运方程（BTE）计算了标为α、β、δ和ε的氧化镓多晶体的热导率。利用基于广义梯度近似（GGA）的二阶和三阶原子间力常数（IFCs）、声子色散关系、投影态密度（PDOS）和声子群速度，推导出了 Ga2O3 在 50 K 至 1000 K 温度范围内的晶格导热张量 k。结果与斜方多晶体 β-Ga2O3 的实验值以及之前计算的其他相的结果一致。在室温下，δ-Ga2O3 相的预测热导率为 15.6 W/（m-K）。通过将 k 分解为模式贡献，可以推算出由于特殊的声子色散关系，光学声子对晶格热导率的贡献很大。

{"title":"Theoretical investigation of the thermal conductivity of Ga2O3 polymorphs","authors":"Fatima Safieddine , Fouad El Haj Hassan , Michel Kazan","doi":"10.1016/j.ssc.2024.115715","DOIUrl":"10.1016/j.ssc.2024.115715","url":null,"abstract":"<div><div>Gallium oxide (Ga<sub>2</sub>O<sub>3</sub>) is a promising thermal preserving and heat-insulating material; understanding the thermal properties is important to improve its performance in technological applications. The thermal conductivities of Ga<sub>2</sub>O<sub>3</sub> polymorphs labeled as α, β, δ, and ε are computed via the Boltzmann phonon transport equation (BTE) employing first-principles techniques. The lattice thermal conductivity tensor <em>k</em> of Ga<sub>2</sub>O<sub>3</sub> for temperatures ranging from 50 K to 1000 K is derived using the second and third-order interatomic force constants (IFCs) for the potential based on a generalized gradient approximation (GGA), as well as the phonon dispersion relation, projected density of states (PDOS), and phonon group velocities. The results agree with the observed experimental values of rhombohedral polymorph β-Ga<sub>2</sub>O<sub>3</sub> and with the previously calculated results of the other phases. At room temperature, the predicted thermal conductivity of the δ-Ga<sub>2</sub>O<sub>3</sub> phase is 15.6 W/(m•K). By breaking down <em>k</em> into mode contributions, it is projected that the optical phonons contribute significantly to the lattice thermal conductivity because of a peculiar phonon dispersion relation.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115715"},"PeriodicalIF":2.1,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Raman study of apatite coating, obtained by detonation spraying of the precursor salts on the titanium substrates 通过在钛基板上引爆喷涂前驱体盐获得的磷灰石涂层的拉曼研究

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-01 DOI: 10.1016/j.ssc.2024.115710

I.P. Vorona , V.P. Temchenko , V.B. Lozinskii , M. Ya Valakh , IuM. Nasieka , V.A. Dubok , V.O. Yukhymchuk , A.E. Belyaev

The results of the Raman study of the apatite coatings, obtained by detonation spraying of the precursor salts on the titanium substrates are presented. The mixture of Ca(OH)₂ and (NH₄)₂HPO₄ salts at the molar ratio 5:3 was used as precursors. A detailed analysis of the most intense Raman band showed hydroxyapatite formation with a dominant contribution of the amorphous phase. The post-deposition thermal annealing at 640 °C for 30 min in the Ar atmosphere leads to the transformation of the amorphous hydroxylapatite into the crystalline one.

本文介绍了通过在钛基底上引爆喷涂前驱体盐而获得的磷灰石涂层的拉曼研究结果。Ca(OH)2 和 (NH4)2HPO4 盐摩尔比为 5:3 的混合物被用作前驱体。对最强烈拉曼光谱带的详细分析显示，羟基磷灰石的形成以无定形相为主。沉积后在 640 °C 的氩气环境中进行 30 分钟的热退火，可使无定形羟基磷灰石转变为晶体。

引用次数: 0

The effects of hydrogen on the bonding properties of SiC/Cu interface via first-principles calculations 通过第一原理计算研究氢对 SiC/Cu 界面键合特性的影响

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-10-01 DOI: 10.1016/j.ssc.2024.115712

Yuwei Pan , Xianwei Liu , Jianhong Dai , Wei Fu , Xiaoguo Song

Ceramic/metal interfaces own great importance of technology, but the weak interface bond limits their applications. In this work, the effects of doping H element on the stability and bonding properties of SiC/Cu interface are studied by first principles calculations. In order to study the stability of interface, the potential surfaces were firstly studied for the C and Si terminated SiC/Cu interfaces. The C terminated interface is more stable than the Si terminated interface, which contributes the largest work of adhesion of 3.998 J/m². The effects of hydrogen on the interface bonding properties were further studied. The occupation properties of hydrogen atoms were then studied, the hydrogen tends to occupy the octahedral position with negative formation energy. To reveal the bonding strength of SiC/Cu interface, the tensile simulations were carried out. The hydrogen owns obvious effects on the tensile strength depends on its occupation site. The movement and diffusion properties of hydrogen atoms in the interface zone were studied combining molecular dynamics and climbing image nudged elastic band method. Finally, the bonding mechanisms were analyzed by combining charge density, state density, differential charge and bader charge. Based on the above calculation results, it is found that for SiC(001)/Cu(111) interface, the H element generally has a negative impact on the bonding properties of SiC/Cu interface.

陶瓷/金属界面在技术上具有重要意义，但界面结合力弱限制了其应用。本研究通过第一性原理计算研究了掺杂 H 元素对 SiC/Cu 界面稳定性和结合性能的影响。为了研究界面的稳定性，首先研究了 C 和 Si 端接的 SiC/Cu 界面的势面。C 端界面比 Si 端界面更稳定，其粘附功最大，为 3.998 J/m2。我们进一步研究了氢对界面键合特性的影响。然后研究了氢原子的占据特性，氢倾向于占据负形成能的八面体位置。为了揭示 SiC/Cu 界面的结合强度，进行了拉伸模拟。氢对拉伸强度的影响取决于其占据的位置。结合分子动力学和攀登图像点弹带法，研究了氢原子在界面区的运动和扩散特性。最后，结合电荷密度、态密度、差电荷和巴德电荷分析了成键机理。根据上述计算结果发现，对于 SiC（001）/Cu（111）界面，H 元素一般会对 SiC/Cu 界面的键合特性产生负面影响。

{"title":"The effects of hydrogen on the bonding properties of SiC/Cu interface via first-principles calculations","authors":"Yuwei Pan , Xianwei Liu , Jianhong Dai , Wei Fu , Xiaoguo Song","doi":"10.1016/j.ssc.2024.115712","DOIUrl":"10.1016/j.ssc.2024.115712","url":null,"abstract":"<div><div>Ceramic/metal interfaces own great importance of technology, but the weak interface bond limits their applications. In this work, the effects of doping H element on the stability and bonding properties of SiC/Cu interface are studied by first principles calculations. In order to study the stability of interface, the potential surfaces were firstly studied for the C and Si terminated SiC/Cu interfaces. The C terminated interface is more stable than the Si terminated interface, which contributes the largest work of adhesion of 3.998 J/m<sup>2</sup>. The effects of hydrogen on the interface bonding properties were further studied. The occupation properties of hydrogen atoms were then studied, the hydrogen tends to occupy the octahedral position with negative formation energy. To reveal the bonding strength of SiC/Cu interface, the tensile simulations were carried out. The hydrogen owns obvious effects on the tensile strength depends on its occupation site. The movement and diffusion properties of hydrogen atoms in the interface zone were studied combining molecular dynamics and climbing image nudged elastic band method. Finally, the bonding mechanisms were analyzed by combining charge density, state density, differential charge and bader charge. Based on the above calculation results, it is found that for SiC(001)/Cu(111) interface, the H element generally has a negative impact on the bonding properties of SiC/Cu interface.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115712"},"PeriodicalIF":2.1,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

首页上一页

下一页尾页

类型

全部化学•材料生命科学医学物理工程技术环境•农林材料科学地球科学法学管理学化学环境科学与生态学计算机科学教育学经济学农林科学人文科学生物学数学物理与天体物理心理学综合性期刊其他工业工程理学历史学农学文学信息工程

数据库

全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley

期刊

Solid State Communications

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.

﹀