Pub Date : 2024-10-11DOI: 10.1016/j.mseb.2024.117749
Shafaq Arif , Itrooba Javaid , Zeba Israr , S.S.A. Gillani , M.S. Anwar
Environmental-friendly and cost-effective green synthesis of Copper Oxide (CuO) nanoparticles has attracted great attention because of their significantly higher photocatalytic activity. Here, we report the green synthesis of CuO nanoparticles using an extract derived from Punica Granatum (Pomegranate) peels. It is found that the nanoparticles exhibit photocatalytic degradation efficiency of 98% and 95% for Methylene Blue (MB) and Methyl Orange (MO) dyes, respectively. The stability of CuO nanoparticles is more than 90% even after four cycles of dye degradation. The nanoparticles are systematically characterized using X-ray diffraction (XRD), Scanning Electron Microscope (SEM), Fourier Transmission Infrared Spectroscopy (FTIR), and UV–Visible spectroscopy for comprehensive understanding of structural, chemical, and optical properties, respectively. Our results suggest that the CuO nanoparticles show great potential for industrial wastewater treatment.
由于氧化铜（CuO）纳米粒子具有显著较高的光催化活性，因此其环保且经济高效的绿色合成备受关注。在此，我们报告了利用石榴皮提取物绿色合成氧化铜纳米粒子的情况。研究发现，该纳米粒子对亚甲蓝（MB）和甲基橙（MO）染料的光催化降解效率分别为 98% 和 95%。即使经过四个周期的染料降解，CuO 纳米粒子的稳定性也超过了 90%。为了全面了解纳米粒子的结构、化学和光学特性，我们分别使用 X 射线衍射（XRD）、扫描电子显微镜（SEM）、傅立叶透射红外光谱（FTIR）和紫外-可见光谱对纳米粒子进行了系统表征。我们的研究结果表明，CuO 纳米粒子在工业废水处理方面具有巨大的潜力。
{"title":"Sunlight-driven degradation of water pollutants using pomegranate-synthesized CuO nanoparticles","authors":"Shafaq Arif , Itrooba Javaid , Zeba Israr , S.S.A. Gillani , M.S. Anwar","doi":"10.1016/j.mseb.2024.117749","DOIUrl":"10.1016/j.mseb.2024.117749","url":null,"abstract":"<div><div>Environmental-friendly and cost-effective green synthesis of Copper Oxide (CuO) nanoparticles has attracted great attention because of their significantly higher photocatalytic activity. Here, we report the green synthesis of CuO nanoparticles using an extract derived from Punica Granatum (Pomegranate) peels. It is found that the nanoparticles exhibit photocatalytic degradation efficiency of 98% and 95% for Methylene Blue (MB) and Methyl Orange (MO) dyes, respectively. The stability of CuO nanoparticles is more than 90% even after four cycles of dye degradation. The nanoparticles are systematically characterized using X-ray diffraction (XRD), Scanning Electron Microscope (SEM), Fourier Transmission Infrared Spectroscopy (FTIR), and UV–Visible spectroscopy for comprehensive understanding of structural, chemical, and optical properties, respectively. Our results suggest that the CuO nanoparticles show great potential for industrial wastewater treatment.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117749"},"PeriodicalIF":3.9,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425583","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}
Pub Date : 2024-10-10DOI: 10.1016/j.mseb.2024.117752
Noureen Ansari , Md. Kavish , Javed Ahmad Wagay , Zulnurain Khan , Abdul Rahman Khan , Sarfaraz Ahmed , Qazi Inamur Rahman
This study presents a scalable approach to synthesizing zinc oxide (ZnO) nanostructures (NP’s) by utilizing the leaf extract of Ficus religiosa plant. The high performance thin layer chromatography substantiates leaf’s extract enriched with rutin, a phytoconstituents which played a pivotal role through acting as chelating and stabilizing agent during propagation of reaction. The Powder X-ray diffraction (P-XRD) analysis displayed sharp and intense peaks that corroborate for high crystallinity to the synthesized ZnO NP’s, furthermore the P-XRD data were scrutinized with Rietveld refinement using FULLPROF and VESTA software’s which confirmed NP’s belongs to hexagonal wurtzite phase. The surface morphology of synthesized NP’s was investigated using field emission scanning electron microscopy (FE-SEM) coupled with energy dispersive X-ray analysis, which revealed NP’s grown homogeneously and exhibited quasi-spherical, spherical and hexagonal structure’s with high purity. Transmission electron microscopy analysis endorsed FE-SEM results and shown NP’s have an average crystallite size of 5.72 ± 2 nm. Moreover, Fourier transforms infrared spectroscopy spectrum divulge a sharp peak at 516 cm−1, which was arises due to Zn-O stretching vibration. Remarkably, the NP’s exhibited excellent photocatalytic activity; a complete 100 % degradation of methylene blue (MB) dye was monitored in 100 min of time interval under open air sunlight. Moreover, the substantial bactericidal properties of the NP’s were assessed against Escherichia coli (E.coli) and Staphylococcus aureus (S. aureus). Therefore, this study highlights the effectiveness of leaf extract as a sustainable and eco-friendly resource for NP’s synthesis and emphasizes its potential for sunlight induced degradation of dye as well as antibacterial agent.
{"title":"Sustainable synthesis of ZnO nanostructures using Ficus religiosa leaf extract with enhanced photocatalytic and antibacterial activity","authors":"Noureen Ansari , Md. Kavish , Javed Ahmad Wagay , Zulnurain Khan , Abdul Rahman Khan , Sarfaraz Ahmed , Qazi Inamur Rahman","doi":"10.1016/j.mseb.2024.117752","DOIUrl":"10.1016/j.mseb.2024.117752","url":null,"abstract":"<div><div>This study presents a scalable approach to synthesizing zinc oxide (ZnO) nanostructures (NP’s) by utilizing the leaf extract of <em>Ficus religiosa</em> plant. The high performance thin layer chromatography substantiates leaf’s extract enriched with rutin, a phytoconstituents which played a pivotal role through acting as chelating and stabilizing agent during propagation of reaction. The Powder X-ray diffraction (P-XRD) analysis displayed sharp and intense peaks that corroborate for high crystallinity to the synthesized ZnO NP’s, furthermore the P-XRD data were scrutinized with Rietveld refinement using FULLPROF and VESTA software’s which confirmed NP’s belongs to hexagonal wurtzite phase. The surface morphology of synthesized NP’s was investigated using field emission scanning electron microscopy (FE-SEM) coupled with energy dispersive X-ray analysis, which revealed NP’s grown homogeneously and exhibited quasi-spherical, spherical and hexagonal structure’s with high purity. Transmission electron microscopy analysis endorsed FE-SEM results and shown NP’s have an average crystallite size of 5.72 ± 2 nm. Moreover, Fourier transforms infrared spectroscopy spectrum divulge a sharp peak at 516 cm<sup>−1</sup>, which was arises due to Zn-O stretching vibration. Remarkably, the NP’s exhibited excellent photocatalytic activity; a complete 100 % degradation of methylene blue (MB) dye was monitored in 100 min of time interval under open air sunlight. Moreover, the substantial bactericidal properties of the NP’s were assessed against <em>Escherichia coli</em> (<em>E.coli</em>) and <em>Staphylococcus aureus</em> (<em>S. aureus</em>). Therefore, this study highlights the effectiveness of leaf extract as a sustainable and eco-friendly resource for NP’s synthesis and emphasizes its potential for sunlight induced degradation of dye as well as antibacterial agent.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117752"},"PeriodicalIF":3.9,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425774","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}
Pub Date : 2024-10-10DOI: 10.1016/j.mseb.2024.117740
Imon Hasan , Tanvir Mahtab Khan , Benjer Islam , Md. Ferdous Rahman , Sheikh Rashel Al Ahmed
This study designs and analyzes a Cs3Sb2I9-based perovskite solar cell (PSC) using the SCAPS-1D simulator, proposing a planar structure of Mo/Spiro-MeOTAD/Cs3Sb2I9/ZnO0.25S0.75/FTO/Al. The performance of the Cs3Sb2I9 PSC is compared using different hole transport layers (HTLs). It is revealed that Spiro-MeOTAD HTL provides better band alignment with active layer, thus minimizing recombination loss. The photovoltaic properties are also evaluated by adjusting bulk defect density, HTL/absorber and absorber/ETL interface defects, doping levels, and layer thicknesses. The impacts of metal work function and temperature on device efficiency are further explored. After optimizing the device parameters, the simulated PSC achieves efficiency of 20.25 % with open-circuit voltage (Voc) of 1.52 V, short-circuit current density (Jsc) of 15.02 mA/cm2, and fill-factor (FF) of 88.31 %. These results indicate that ZnO0.25S0.75 as an electron transport layer and Spiro-MeOTAD as a hole transport layer can be effectively used to create efficient, cost-effective, and eco-friendly Cs3Sb2I9-based PSCs.
{"title":"A comprehensive study to evaluate performances of Cs3Sb2I9-based perovskite solar cell with Spiro-MeOTAD HTL using SCAPS-1D simulator","authors":"Imon Hasan , Tanvir Mahtab Khan , Benjer Islam , Md. Ferdous Rahman , Sheikh Rashel Al Ahmed","doi":"10.1016/j.mseb.2024.117740","DOIUrl":"10.1016/j.mseb.2024.117740","url":null,"abstract":"<div><div>This study designs and analyzes a Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub>-based perovskite solar cell (PSC) using the SCAPS-1D simulator, proposing a planar structure of Mo/Spiro-MeOTAD/Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub>/ZnO<sub>0.25</sub>S<sub>0.75</sub>/FTO/Al. The performance of the Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub> PSC is compared using different hole transport layers (HTLs). It is revealed that Spiro-MeOTAD HTL provides better band alignment with active layer, thus minimizing recombination loss. The photovoltaic properties are also evaluated by adjusting bulk defect density, HTL/absorber and absorber/ETL interface defects, doping levels, and layer thicknesses. The impacts of metal work function and temperature on device efficiency are further explored. After optimizing the device parameters, the simulated PSC achieves efficiency of 20.25 % with open-circuit voltage (V<sub>oc</sub>) of 1.52 V, short-circuit current density (J<sub>sc</sub>) of 15.02 mA/cm<sup>2</sup>, and fill-factor (FF) of 88.31 %. These results indicate that ZnO<sub>0.25</sub>S<sub>0.75</sub> as an electron transport layer and Spiro-MeOTAD as a hole transport layer can be effectively used to create efficient, cost-effective, and eco-friendly Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub>-based PSCs.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117740"},"PeriodicalIF":3.9,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425773","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}
Pub Date : 2024-10-10DOI: 10.1016/j.mseb.2024.117750
Zeesham Abbas , Tooba Usmani , Shoyebmohamad F. Shaikh , Amna Parveen , Syed Zuhair Abbas Shah , Abdullah M. Al-Enizi
We have investigated the optoelectronic and thermophysical properties of ABi4Ti4O15 (A = Ba, Ca) using first principles DFT computations. The FP-LAPW technique employed in the WIEN2K code allows for accurate estimation of the ground state parameters of crystalline materials. The phonon spectra, formation energies, and other thermodynamic aspects of these layered perovskite materials indicate that they are thermodynamically stable. The analysis of energy band structures indicates that BaBi4Ti4O15 and CaBi4Ti4O15 are indirect semiconductors with energy band gaps of 1.89 eV and 1.76 eV, respectively.CaBi4Ti4O15 has greater structural stability in comparison to BaBi4Ti4O15.The analysis of optical characteristics reveals that these compounds exhibit high photon absorption in UV region. The static refractive index values for BaBi4Ti4O15 and CaBi4Ti4O15 are 1.91 and 1.89, respectively. These values show optical activeness of these compounds since their values fall within the range of 1.0 to 2.0. The figure of merit (ZT) values of 1.43 and 1.36 for BaBi4Ti4O15 and CaBi4Ti4O15, respectively, make them highly suitable for thermoelectric device applications.
{"title":"A systematic first-principles quantum analysis of the physical properties of Lead-Free bismuth titanate structures ABi4Ti4O15 (A = Ca, Ba) for low-cost green energy applications","authors":"Zeesham Abbas , Tooba Usmani , Shoyebmohamad F. Shaikh , Amna Parveen , Syed Zuhair Abbas Shah , Abdullah M. Al-Enizi","doi":"10.1016/j.mseb.2024.117750","DOIUrl":"10.1016/j.mseb.2024.117750","url":null,"abstract":"<div><div>We have investigated the optoelectronic and thermophysical properties of ABi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> (A = Ba, Ca) using first principles DFT computations. The FP-LAPW technique employed in the WIEN2K code allows for accurate estimation of the ground state parameters of crystalline materials. The phonon spectra, formation energies, and other thermodynamic aspects of these layered perovskite materials indicate that they are thermodynamically stable. The analysis of energy band structures indicates that BaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> and CaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> are indirect semiconductors with energy band gaps of 1.89 eV and 1.76 eV, respectively.CaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> has greater structural stability in comparison to BaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub>.The analysis of optical characteristics reveals that these compounds exhibit high photon absorption in UV region. The static refractive index <span><math><mrow><mi>n</mi><mfenced><mrow><mi>ω</mi></mrow></mfenced></mrow></math></span> values for BaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> and CaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> are 1.91 and 1.89, respectively. These values show optical activeness of these compounds since their <span><math><mrow><mi>n</mi><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></math></span> values fall within the range of 1.0 to 2.0. The figure of merit (ZT) values of 1.43 and 1.36 for BaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> and CaBi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub>, respectively, make them highly suitable for thermoelectric device applications.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117750"},"PeriodicalIF":3.9,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425582","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}
Pub Date : 2024-10-09DOI: 10.1016/j.mseb.2024.117753
Qais M. Al-Bataineh , Lina A. Alakhras , Ahmad A. Ahmad , Gabriela Toader , Ahmad Telfah
Electrocatalyst water-splitting based on metal oxide nanocomposites has gained considerable interest in hydrogen evolution applications. Here, undoped titanium dioxide and tin-doped titanium dioxide films (TiO2 and Sn/TiO2, respectively) are presented for highly efficient H2 production applications. The crystal structure analysis is performed by analyzing the XRD patterns using the Rietveld refinement method and the Williamson-Hall method. XRF scans are used to confirm the doping mechanism between Sn and TiO2. The bandgap energies of undoped TiO2 and Sn/TiO2 films are 3.33 and 3.15 eV, respectively. On the other hand, the electrical conductivity values of undoped TiO2 and Sn/TiO2 films are 0.10 and 0.25 mS.cm−1, respectively. The electrochemical H2 production performance of undoped TiO2 and Sn/TiO2 films is investigated through two different methods: potentiostat measurements and analytical methods. It can be concluded that the Sn/TiO2 film exhibits higher HER performance and H2 production efficiency than the undoped TiO2 film.
{"title":"Tin-doped titanium dioxide film-enhanced electrocatalytic hydrogen evolution","authors":"Qais M. Al-Bataineh , Lina A. Alakhras , Ahmad A. Ahmad , Gabriela Toader , Ahmad Telfah","doi":"10.1016/j.mseb.2024.117753","DOIUrl":"10.1016/j.mseb.2024.117753","url":null,"abstract":"<div><div>Electrocatalyst water-splitting based on metal oxide nanocomposites has gained considerable interest in hydrogen evolution applications. Here, undoped titanium dioxide and tin-doped titanium dioxide films (TiO<sub>2</sub> and Sn/TiO<sub>2</sub>, respectively) are presented for highly efficient H<sub>2</sub> production applications. The crystal structure analysis is performed by analyzing the XRD patterns using the Rietveld refinement method and the Williamson-Hall method. XRF scans are used to confirm the doping mechanism between Sn and TiO<sub>2</sub>. The bandgap energies of undoped TiO<sub>2</sub> and Sn/TiO<sub>2</sub> films are 3.33 and 3.15 eV, respectively. On the other hand, the electrical conductivity values of undoped TiO<sub>2</sub> and Sn/TiO<sub>2</sub> films are 0.10 and 0.25 mS.cm<sup>−1</sup>, respectively. The electrochemical H<sub>2</sub> production performance of undoped TiO<sub>2</sub> and Sn/TiO<sub>2</sub> films is investigated through two different methods: potentiostat measurements and analytical methods. It can be concluded that the Sn/TiO<sub>2</sub> film exhibits higher HER performance and H<sub>2</sub> production efficiency than the undoped TiO<sub>2</sub> film.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117753"},"PeriodicalIF":3.9,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425772","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}
For over 30 years, dye-sensitized solar cells have been investigated as photovoltaic devices that create a three-dimensional interface among their components. These cells have served as references in exploring new concepts. This study focuses on the impact of a layer of zinc oxide nanoparticles as blocking layers against electron recombination in such solar cells. Various experiments were conducted, including thermal treatments between spin-coating cycles, variations in the number of cycles, and a final thermal treatment. It was observed that the thermal treatment between cycles achieved a more uniform layer and an increase in the open-circuit voltage with each additional cycle. Additionally, cells with nanoparticles showed improvements in the (from 690 to 735 mV) but a reduction in the current density (from 9.5 to 5.5 mA) with more cycles. Those with layers treated at higher temperatures experienced an increase in the without changing the .
{"title":"Enhancing coating uniformity and performance with zinc oxide nanoparticles interface layer in dye-sensitized cells","authors":"Jesús Alba-Cabañas , Roberto Speranza , Alessandro Pedico , Andrea Lamberti , Lídice Vaillant-Roca","doi":"10.1016/j.mseb.2024.117748","DOIUrl":"10.1016/j.mseb.2024.117748","url":null,"abstract":"<div><div>For over 30 years, dye-sensitized solar cells have been investigated as photovoltaic devices that create a three-dimensional interface among their components. These cells have served as references in exploring new concepts. This study focuses on the impact of a layer of zinc oxide nanoparticles as blocking layers against electron recombination in such solar cells. Various experiments were conducted, including thermal treatments between spin-coating cycles, variations in the number of cycles, and a final thermal treatment. It was observed that the thermal treatment between cycles achieved a more uniform layer and an increase in the open-circuit voltage <span><math><mfenced><mrow><msub><mi>V</mi><mrow><mi>oc</mi></mrow></msub></mrow></mfenced></math></span> with each additional cycle. Additionally, cells with nanoparticles showed improvements in the <span><math><msub><mi>V</mi><mrow><mi>oc</mi></mrow></msub></math></span> (from 690 to 735 mV) but a reduction in the current density <span><math><mrow><msub><mrow><mo>(</mo><mi>J</mi></mrow><mrow><mi>sc</mi></mrow></msub><mrow><mo>)</mo></mrow></mrow></math></span> (from 9.5 to 5.5 mA) with more cycles. Those with layers treated at higher temperatures experienced an increase in the <span><math><msub><mi>J</mi><mrow><mi>sc</mi></mrow></msub></math></span> without changing the <span><math><msub><mi>V</mi><mrow><mi>oc</mi></mrow></msub></math></span>.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117748"},"PeriodicalIF":3.9,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425771","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}
Pub Date : 2024-10-07DOI: 10.1016/j.mseb.2024.117747
Q. Mahmood , Ahmad Ayyaz , Ali Akremi , Jabir Hakami , Muhammad Younas , Hanof Dawas Alkhaldi , Mouna Jeridi , Leema Aliyaru Kunju , Imen Kebaili
Spintronics is a developing field in technological advancement that manipulates the electrons’ spin to transfer and manipulate data at an exceptionally high speed. Therefore, this paper has comprehensively analyzed the electronic, ferromagnetic, and thermoelectric aspects of CdCr2X4 (X=S, Se, Te) spinels. The optimization screening indicates that the ferromagnetic phases exhibit a higher energy release than the antiferromagnetic phases. Thus, the investigated compounds exhibit ferromagnetic phases. Auditing band structures and spin polarization ensures ferromagnetic semiconducting behavior. The Curie temperature verifies the ferromagnetism at temperatures beyond 300 K. In addition, several aspects related to the nature of ferromagnetism are addressed. The distribution of magnetic to nonmagnetic (Cr, Cd, X) is the attribution of ferromagnetism by electrons’ spin instead of the accumulation of Cr ions. In addition, the transport factors for spin (↑) and spin (↓) are evaluated to analyze the influence of thermal factors on electron spin and energy conversion.
自旋电子学是一个不断发展的技术进步领域，它操纵电子自旋以超高速传输和处理数据。因此，本文全面分析了 CdCr2X4（X=S、Se、Te）尖晶石的电子、铁磁和热电方面。优化筛选结果表明，铁磁相比反铁磁相具有更高的能量释放。因此，所研究的化合物表现出铁磁相。审核带状结构和自旋极化可确保铁磁半导体行为。居里温度验证了 300 K 以上温度下的铁磁性。磁性到非磁性（Cr、Cd、X）的分布是电子自旋而不是 Cr 离子堆积造成的铁磁性。此外，还评估了自旋（↑）和自旋（↓）的传输因子，以分析热因素对电子自旋和能量转换的影响。
{"title":"Study of Curie temperature, ferromagnetism and thermoelectric properties of spinels CdCr2X4 (X=S, Se, Te) for spintronic and energy harvesting","authors":"Q. Mahmood , Ahmad Ayyaz , Ali Akremi , Jabir Hakami , Muhammad Younas , Hanof Dawas Alkhaldi , Mouna Jeridi , Leema Aliyaru Kunju , Imen Kebaili","doi":"10.1016/j.mseb.2024.117747","DOIUrl":"10.1016/j.mseb.2024.117747","url":null,"abstract":"<div><div>Spintronics is a developing field in technological advancement that manipulates the electrons’ spin to transfer and manipulate data at an exceptionally high speed. Therefore, this paper has comprehensively analyzed the electronic, ferromagnetic, and thermoelectric aspects of CdCr<sub>2</sub>X<sub>4</sub> (X=S, Se, Te) spinels. The optimization screening indicates that the ferromagnetic phases exhibit a higher energy release than the antiferromagnetic phases. Thus, the investigated compounds exhibit ferromagnetic phases. Auditing band structures and spin polarization ensures ferromagnetic semiconducting behavior. The Curie temperature verifies the ferromagnetism at temperatures beyond 300 K. In addition, several aspects related to the nature of ferromagnetism are addressed. The distribution of magnetic to nonmagnetic (Cr, Cd, X) is the attribution of ferromagnetism by electrons’ spin instead of the accumulation of Cr ions. In addition, the transport factors for spin (↑) and spin (↓) are evaluated to analyze the influence of thermal factors on electron spin and energy conversion.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117747"},"PeriodicalIF":3.9,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425770","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}
Pub Date : 2024-10-04DOI: 10.1016/j.mseb.2024.117746
Xia Shao , Wenjue Li , Chengyu Zhang , Yuanyuan Cui
The perovskite rare earth nickelate (RENiO3) has attracted significant attention owing to its peculiar physical properties and promising potential for diverse applications. It is reported that introducing H or Li might change the electronic and optical properties of RENiO3. However, little is known about multi-electrons doping in RENiO3. In this study, the bandgaps, optical and electronic properties were investigated in RENiO3 with alkaline earth metal (AEM) elements (Be, Mg, Ca, Sr and Ba) doping. For the atomic configurations of doped RENiO3, the interstitial sites of RENiO3 are more likely to be occupied by Be, Mg and Ca atoms, whereas Sr and Ba atoms tend to replace RE atoms in RENiO3. The band gap of RENiO3 decreases after AEM doping. Moreover, the machine learning results found that the formation energy of the AEM, the relative atomic mass of the AEM, and the doping position significantly influence the band gap. Furthermore, the infrared light blocking capability, the visible light transmission, and the electronic conductivity are enhanced in AEM doped RENiO3. This study may contribute to the experimental modulation of the optical and electronic properties of RENiO3 through AEM doping.
透辉石稀土镍酸盐（RENiO3）因其奇特的物理性质和在各种应用领域的巨大潜力而备受关注。据报道，引入 H 或 Li 可能会改变 RENiO3 的电子和光学特性。然而，人们对 RENiO3 中的多电子掺杂知之甚少。本研究研究了掺杂碱土金属元素（Be、Mg、Ca、Sr 和 Ba）的 RENiO3 的带隙、光学和电子特性。就掺杂 RENiO3 的原子构型而言，RENiO3 的间隙位点更有可能被 Be、Mg 和 Ca 原子占据，而 Sr 和 Ba 原子则倾向于取代 RENiO3 中的 RE 原子。掺杂 AEM 后，RENiO3 的带隙减小。此外，机器学习结果发现，AEM 的形成能、AEM 的相对原子质量和掺杂位置对带隙有显著影响。此外，掺杂了 AEM 的 RENiO3 的红外光阻挡能力、可见光透过率和电子导电性都得到了增强。这项研究可能有助于通过掺杂 AEM 对 RENiO3 的光学和电子特性进行实验调控。
{"title":"Optical and electronic properties of RENiO3 doped with alkali earth metals (Be, Mg, Ca, Sr and Ba): Combining first principles calculations and machine learning","authors":"Xia Shao , Wenjue Li , Chengyu Zhang , Yuanyuan Cui","doi":"10.1016/j.mseb.2024.117746","DOIUrl":"10.1016/j.mseb.2024.117746","url":null,"abstract":"<div><div>The perovskite rare earth nickelate (<em>RE</em>NiO<sub>3</sub>) has attracted significant attention owing to its peculiar physical properties and promising potential for diverse applications. It is reported that introducing H or Li might change the electronic and optical properties of <em>RE</em>NiO<sub>3</sub>. However, little is known about multi-electrons doping in <em>RE</em>NiO<sub>3</sub>. In this study, the bandgaps, optical and electronic properties were investigated in <em>RE</em>NiO<sub>3</sub> with alkaline earth metal (AEM) elements (Be, Mg, Ca, Sr and Ba) doping. For the atomic configurations of doped <em>RE</em>NiO<sub>3</sub>, the interstitial sites of <em>RE</em>NiO<sub>3</sub> are more likely to be occupied by Be, Mg and Ca atoms, whereas Sr and Ba atoms tend to replace <em>RE</em> atoms in <em>RE</em>NiO<sub>3</sub>. The band gap of <em>RE</em>NiO<sub>3</sub> decreases after AEM doping. Moreover, the machine learning results found that the formation energy of the AEM, the relative atomic mass of the AEM, and the doping position significantly influence the band gap. Furthermore, the infrared light blocking capability, the visible light transmission, and the electronic conductivity are enhanced in AEM doped <em>RE</em>NiO<sub>3</sub>. This study may contribute to the experimental modulation of the optical and electronic properties of <em>RE</em>NiO<sub>3</sub> through AEM doping.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117746"},"PeriodicalIF":3.9,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425768","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}
Pub Date : 2024-10-04DOI: 10.1016/j.mseb.2024.117737
A. Sedky , Alaa M. Abd-Elnaiem , M. Al-Dossari , N.S. Abd EL-Gawaad , N. Afify , Gh. Abbady
Structural, mechanical and ferromagnetic characteristics of hydrothermally synthesized Cd0.4Mn0.6XO nanocomposites were investigated. The characterization of Cd0.4Mn0.6XO was accomplished using XRD, TEM, FTIR, photoluminescence and VSM techniques. The XRD showed the formation of monoclinic Cd2Mn3O8 alongside other phases. The crystallite size has no systematic trend against the valence state of ions. The particle size has minimum value (9.75 nm) for ZnO, and maximum values of 31.39 nm and 35.61 nm were observed for Al2O3 and Fe2O3, respectively. Similarly, typical enhancements are achieved for the mechanical and ferromagnetic parameters, e.g. they are increased when ZnO is replaced by Al2O3 and significantly enhanced by Fe2O3. In contrast, they were reduced by the other X, but they are still higher than ZnO. The photoluminescence of Cd0.4Mn0.6XO shows violet, blue, green, and orange emissions. The reported results indicate a strong correlation between the mechanical and ferromagnetic properties of nanocomposites against the particle/crystallite sizes and valence state.
{"title":"Enhancement of mechanical and ferromagnetic properties of Cd0.4Mn0.6XO nanocomposites (X=ZnO, SnO, CuO, Al2O3, Fe2O3, CoO, NiO)","authors":"A. Sedky , Alaa M. Abd-Elnaiem , M. Al-Dossari , N.S. Abd EL-Gawaad , N. Afify , Gh. Abbady","doi":"10.1016/j.mseb.2024.117737","DOIUrl":"10.1016/j.mseb.2024.117737","url":null,"abstract":"<div><div>Structural, mechanical and ferromagnetic characteristics of hydrothermally synthesized Cd<sub>0.4</sub>Mn<sub>0.6</sub>XO nanocomposites were investigated. The characterization of Cd<sub>0.4</sub>Mn<sub>0.6</sub>XO was accomplished using XRD, TEM, FTIR, photoluminescence and VSM techniques. The XRD showed the formation of monoclinic Cd<sub>2</sub>Mn<sub>3</sub>O<sub>8</sub> alongside other phases. The crystallite size has no systematic trend against the valence state of ions. The particle size has minimum value (9.75 nm) for ZnO, and maximum values of 31.39 nm and 35.61 nm were observed for Al<sub>2</sub>O<sub>3</sub> and Fe<sub>2</sub>O<sub>3</sub>, respectively. Similarly, typical enhancements are achieved for the mechanical and ferromagnetic parameters, <em>e.g.</em> they are increased when ZnO is replaced by Al<sub>2</sub>O<sub>3</sub> and significantly enhanced by Fe<sub>2</sub>O<sub>3</sub>. In contrast, they were reduced by the other X, but they are still higher than ZnO. The photoluminescence of Cd<sub>0.4</sub>Mn<sub>0.6</sub>XO shows violet, blue, green, and orange emissions. The reported results indicate a strong correlation between the mechanical and ferromagnetic properties of nanocomposites against the particle/crystallite sizes and valence state.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117737"},"PeriodicalIF":3.9,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425769","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}
Pub Date : 2024-10-04DOI: 10.1016/j.mseb.2024.117743
Rozita Monsef, Masoud Salavati-Niasari
Enabling ambient cycling stability of vanadium-based materials is of fundamental importance in the advancement of next generation electrodes for high-performance lithium-ion batteries. Although, extending these host layered nano-architectures illustrate the effective electrochemical activity by regulating the gallery space for fast Li+ storage, the reported structural integrity in terms of the cycling stability for vanadium-based cathodes is highly challenging. In present study, a series of NH4V4O10-SnO2 (NHV-SnO2) nanocomposite consisting of diverse contents of SnO2 (x: 5.0, 15.0 and 30.0 wt%) were synthesized through a three-step program based on sonochemical-calcination-hydrothermal treatment and employed as an advanced energetic material for lithium-ion battery cathodes. For the first time, understanding the impact of SnO2 loading on electrochemical reactions of NHV-based electrodes was regarded as an effective engineering strategy to optimize structural modulation and cell lifetime without distinct capacity fading. Notably, combination of NHV and SnO2 in optimum proportions not only enhances the specific surface area, but also expand buffer the volume change for lithium-ion intercalation/extraction. By this design, the assembled battery containing 15.0 wt% SnO2 illustrated stable capacities of 301.77 mAh g−1 (30 mA g−1) and 232.05 mAh g−1 (240 mA g−1) with capacity retention values as high as 97.94 % and 97.03 % for 50 cycles, respectively. Of note, the results described here could show a vital guidance toward designing better composite-based cathode material for energy storage devices.
提高钒基材料的环境循环稳定性对于下一代高性能锂离子电池电极的发展至关重要。尽管通过调节用于快速储存 Li+ 的廊道空间来扩展这些寄主层状纳米体系结构说明了其有效的电化学活性，但所报道的钒基阴极在循环稳定性方面的结构完整性却极具挑战性。本研究通过基于声化学-煅烧-水热处理的三步法合成了一系列由不同含量的 SnO2（x：5.0、15.0 和 30.0 wt%）组成的 NH4V4O10-SnO2 （NHV-SnO2）纳米复合材料，并将其用作锂离子电池阴极的先进能量材料。人们首次将了解二氧化锰负载对基于 NHV 的电极的电化学反应的影响视为一种有效的工程策略，以优化结构调制和电池寿命，同时避免明显的容量衰减。值得注意的是，以最佳比例结合 NHV 和 SnO2 不仅能提高比表面积，还能扩大锂离子插层/萃取的体积变化缓冲。通过这种设计，含有 15.0 wt% SnO2 的组装电池在 50 次循环中的稳定容量分别为 301.77 mAh g-1（30 mA g-1）和 232.05 mAh g-1（240 mA g-1），容量保持率分别高达 97.94 % 和 97.03 %。值得注意的是，这里描述的结果为设计更好的基于复合材料的储能设备阴极材料提供了重要指导。
{"title":"Tuning architectural synergy reactivity of nano-tin oxide on high storage reversible capacity retention of ammonium vanadate nanobelt array cathode for lithium-ion battery","authors":"Rozita Monsef, Masoud Salavati-Niasari","doi":"10.1016/j.mseb.2024.117743","DOIUrl":"10.1016/j.mseb.2024.117743","url":null,"abstract":"<div><div>Enabling ambient cycling stability of vanadium-based materials is of fundamental importance in the advancement of next generation electrodes for high-performance lithium-ion batteries. Although, extending these host layered nano-architectures illustrate the effective electrochemical activity by regulating the gallery space for fast Li<sup>+</sup> storage, the reported structural integrity in terms of the cycling stability for vanadium-based cathodes is highly challenging. In present study, a series of NH<sub>4</sub>V<sub>4</sub>O<sub>10</sub>-SnO<sub>2</sub> (NHV-SnO<sub>2</sub>) nanocomposite consisting of diverse contents of SnO<sub>2</sub> (x: 5.0, 15.0 and 30.0 wt%) were synthesized through a three-step program based on sonochemical-calcination-hydrothermal treatment and employed as an advanced energetic material for lithium-ion battery cathodes. For the first time, understanding the impact of SnO<sub>2</sub> loading on electrochemical reactions of NHV-based electrodes was regarded as an effective engineering strategy to optimize structural modulation and cell lifetime without distinct capacity fading. Notably, combination of NHV and SnO<sub>2</sub> in optimum proportions not only enhances the specific surface area, but also expand buffer the volume change for lithium-ion intercalation/extraction. By this design, the assembled battery containing 15.0 wt% SnO<sub>2</sub> illustrated stable capacities of 301.77 mAh g<sup>−1</sup> (30 mA g<sup>−1</sup>) and 232.05 mAh g<sup>−1</sup> (240 mA g<sup>−1</sup>) with capacity retention values as high as 97.94 % and 97.03 % for 50 cycles, respectively. Of note, the results described here could show a vital guidance toward designing better composite-based cathode material for energy storage devices.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering B-advanced Functional Solid-state Materials","volume":"310 ","pages":"Article 117743"},"PeriodicalIF":3.9,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142425755","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号