Physica Status Solidi B-basic Solid State Physics最新文献_第7页

Investigation of Structural, Electronic, and Optical Characteristics of a Novel Perovskite Halide, Mg3AsCl3, for Electronic Applications 研究用于电子应用的新型过氧化物卤化物 Mg3AsCl3 的结构、电子和光学特性

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-30 DOI: 10.1002/pssb.202400171

Sonia Chahar, Krishna Kumar Mishra, Rajnish Sharma

{"title":"Investigation of Structural, Electronic, and Optical Characteristics of a Novel Perovskite Halide, Mg3AsCl3, for Electronic Applications","authors":"Sonia Chahar, Krishna Kumar Mishra, Rajnish Sharma","doi":"10.1002/pssb.202400171","DOIUrl":"https://doi.org/10.1002/pssb.202400171","url":null,"abstract":"In the present research article, the structural, electronic, and optical characteristics of a novel perovskite halide, Mg3AsCl3, for a broad range of applications are thoroughly investigated. The characteristics of Mg3AsCl3 perovskite are investigated via the use of the generalized gradient approximation (GGA), Perdew–Burke–Ernzerhof and Heyd–Scuseria–Ernzerhof (HSE06) functionals, which are employed in conjunction with the linear combination of atomic orbital calculator. The structural, electrical, and optical characteristics of the material are investigated using density‐functional theory. In this study of the electronic characteristics, it is found that Mg3AsCl3 exhibits an indirect energy bandgap of 2.49 eV with GGA and 3.54 eV with HSE06. The complex band structure exhibits characteristics that indicate the presence of evanescent waves, which are characterized by a layer separation of 5 Å. The report in this research presents reflectivity values of 0.06328 and 0.02971 with GGA and HSE06 functionals, respectively. The reported values of the extinction coefficient are 3.36487 × 10−5 and 2.07389 × 10−5 calculated with GGA and HSE06 functionals. The value reported for the real dielectric function Re[ε] is 2.79625 with GGA and 2.00658 with HSE06. Overall, in these findings, an overview is given that Mg3AsCl3 holds potential as a candidate for use in a wide range of electronic device applications.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508489","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}

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Reproducibility of the Optical Absorption Edge in Amorphous GeS2 非晶态 GeS2 中光学吸收边缘的再现性

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-30 DOI: 10.1002/pssb.202400198

Keiji Tanaka

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Thermoelectric Properties of Line‐Node Dirac Semimetal and Topological Insulating Phase in Hexagonal Pnictide CaAgAs 六方锑化镓 CaAgAs 中的线节点狄拉克半金属和拓扑绝缘相的热电特性

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-25 DOI: 10.1002/pssb.202400187

Narender Kumar, Nisha Sheoran, Hardev S. Saini

{"title":"Thermoelectric Properties of Line‐Node Dirac Semimetal and Topological Insulating Phase in Hexagonal Pnictide CaAgAs","authors":"Narender Kumar, Nisha Sheoran, Hardev S. Saini","doi":"10.1002/pssb.202400187","DOIUrl":"https://doi.org/10.1002/pssb.202400187","url":null,"abstract":"The structural, electronic, and transport properties of CaAgAs, a recently predicted topological nodal line semimetal, are investigated using density‐functional theory with spin–orbit coupling (SOC) and Boltzmann transport theory. The material exhibits a topological phase transition from a nodal line semimetal to a topological insulator (TI) phase as a result of the SOC effect. The Voigt–Reuss–Hill approximation is used to compute various mechanical properties. The calculated Seebeck coefficient ≈153.19 μV K−1, power factor ≈5.9 × 1011 W m−1 K−2 s−1, and lattice thermal conductivity ≈6.20 W m−1 K−1 suggest that CaAgAs have superior thermoelectric performance compared to other well‐known predicted thermoelectric materials. The calculated value of figure of merit for without (NSOC) is 0.34, which increases to 0.43 with SOC at 500 K. In these findings, the potential of CaAgAs is reflected as a thermoelectric material, attributed to the topological phase transition induced by SOC.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508490","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}

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Effect of Grain Gradient on Mechanical Properties of Nanopolycrystalline Ni–Co Alloys 晶粒梯度对纳米多晶镍钴合金力学性能的影响

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-24 DOI: 10.1002/pssb.202400117

Zhiyuan Bai, Xuefeng Lu, Boyu Chen, Jiayin Zhang, Di Liu, Dan Yang, Junchen Li, Xin Guo

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Optical and Electronic Properties of p‐type Transparent Conductive Oxide Cs2Pb2O3: A Density Functional Theory Study p 型透明导电氧化物 Cs2Pb2O3 的光学和电子特性：密度泛函理论研究

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-24 DOI: 10.1002/pssb.202400188

Fei‐Yu Chang, Juan Gao, Zhen Jiao, Qi‐Jun Liu, Ying‐Xi Luo, Zheng‐Tang Liu

{"title":"Optical and Electronic Properties of p‐type Transparent Conductive Oxide Cs2Pb2O3: A Density Functional Theory Study","authors":"Fei‐Yu Chang, Juan Gao, Zhen Jiao, Qi‐Jun Liu, Ying‐Xi Luo, Zheng‐Tang Liu","doi":"10.1002/pssb.202400188","DOIUrl":"https://doi.org/10.1002/pssb.202400188","url":null,"abstract":"In this article, the properties of Cs2Pb2O3 have been investigated using the first‐principles method. It covers the relevant structural, stability, electronic properties, conductivity, and optical properties. The phonon spectra and elastic properties analysis show the stability of Cs2Pb2O3, band structure, density of states, charge density diagram, and bond populations are analyzed to show the electronic structure of the system more clearly. The calculated results indicate that considering spin‐orbit coupling (SOC) will reduce the band gap. The charge density diagram and bond populations indicate that the Cs–O bond is mainly ionic and the Pb–O bond is mainly covalent and partially ionic. The analysis of optical properties indicates good transparency, and the calculated hole mobility is 10.88 cm2 V−1 s−1, suggesting that it is a promising p‐type conductive oxide.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508459","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

Plasmon Dynamics in Electron‐Doped Graphene and AA‐ versus AB‐Stacked Bilayer Graphene 电子掺杂石墨烯和 AA 与 AB 叠层双层石墨烯中的等离子体动力学

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-24 DOI: 10.1002/pssb.202400222

Chang‐Ting Liu, Chiun‐Yan Lin, Chih‐Wei Chiu

引用次数: 0

Presence of High Density Positive Fixed Charges at ALD–Al2O3/GaN (cap) Interface for Efficient Recovery of 2‐DEG in Ultrathin‐Barrier AlGaN/GaN Heterostructure ALD-Al2O3/GaN (cap) 界面存在高密度正固定电荷，可在超薄势垒 AlGaN/GaN 异质结构中高效回收 2-DEG

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-22 DOI: 10.1002/pssb.202300555

Han Zhang, Sen Huang, Fuqiang Guo, Kexin Deng, Qimeng Jiang, Haibo Yin, Ke Wei, Xinguo Gao, Zhaofu Zhang, Xinhua Wang, Bo Shen, Xinyu Liu

{"title":"Presence of High Density Positive Fixed Charges at ALD–Al2O3/GaN (cap) Interface for Efficient Recovery of 2‐DEG in Ultrathin‐Barrier AlGaN/GaN Heterostructure","authors":"Han Zhang, Sen Huang, Fuqiang Guo, Kexin Deng, Qimeng Jiang, Haibo Yin, Ke Wei, Xinguo Gao, Zhaofu Zhang, Xinhua Wang, Bo Shen, Xinyu Liu","doi":"10.1002/pssb.202300555","DOIUrl":"https://doi.org/10.1002/pssb.202300555","url":null,"abstract":"The ultrathin‐barrier (UTB) AlGaN/GaN heterostructure exhibits great promise as a technology for manufacturing high‐performance normally OFF GaN metal–insulator–semiconductor high‐electron‐mobility transistors (MIS–HEMTs) due to its unique gate recess‐free feature. However, a critical challenge in UTB MIS–HEMTs is the recovery of the 2D electron gas in the access region, particularly with regard to achieving low ON resistance. In this study, a new approach is proposed to address this issue by utilizing a low‐thermal‐budget Al2O3 film grown through atomic layer deposition (ALD). By analyzing the capacitance–voltage characteristic and correlating it with the threshold voltage shift versus dielectric thicknesses for SiNx and Al2O3, high density of positive fixed charges (≈2.382 × 1013 cm−2) is confirmed to be induced at the interface between ALD–Al2O3 and GaN (cap), which is also in good agreement with 1D Poisson simulations of energy band diagrams. The positive charges are probably originated from the interface AlAl bonds revealed by X‐Ray photoelectron spectroscopy analysis.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141527476","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

Insensitivity of Grain boundary Stress Fields to Area Variations 晶界应力场对面积变化不敏感

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-22 DOI: 10.1002/pssb.202400184

Jinbo Yang, Yaling Chen, Yu Guo, Lingxiao Meng, Jingxin Yan, Huajie Yang, Zhefeng Zhang

{"title":"Insensitivity of Grain boundary Stress Fields to Area Variations","authors":"Jinbo Yang, Yaling Chen, Yu Guo, Lingxiao Meng, Jingxin Yan, Huajie Yang, Zhefeng Zhang","doi":"10.1002/pssb.202400184","DOIUrl":"https://doi.org/10.1002/pssb.202400184","url":null,"abstract":"The atomistic simulations in this article substantiate that grain boundary stress fields remain unaffected by changes in their area, aligning with the Olson–Cohen theory which supports that such area insensitivity is an inherent outcome of the combined effect of coherency and anti‐coherency dislocations. Twist grain boundaries are employed in α‐iron as a model in atomistic simulations, revealing and contrasting the dislocations and stresses of these grain boundaries when their area varies from infinity to a few square nanometers. It is discovered that the grain boundary stresses remain relatively constant, always short‐ranged. Furthermore, within the framework of the Frank–Bilby equation, the line directions and spacing of coherency and anti‐coherency dislocation arrays in a grain boundary are predicted, the stresses of these dislocations are subsequently calculated numerically, and these stresses are superimposed together to form the grain boundary stress field. The numerical calculations verify that stress fields of grain boundaries are not sensitive to changes of their area, corroborating our atomistic simulations. The preliminary atomistic simulations of various homophase and heterophase boundaries further affirm this area insensitivity.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141527473","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

Spin–Orbit Coupling Effect Bandgaps Engineering of the Lead‐Free Perovskites FABI3 (B = Sn or Ge) Materials for Tandem Solar Cells: First Principle Investigation of Structural and Electronic Properties 用于串联太阳能电池的无铅透镜材料 FABI3（B = Sn 或 Ge）的自旋轨道耦合效应带隙工程：结构和电子特性的第一原理研究

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-22 DOI: 10.1002/pssb.202400217

Youssef El Arfaoui, Mohammed Khenfouch, Nabil Habiballah

{"title":"Spin–Orbit Coupling Effect Bandgaps Engineering of the Lead‐Free Perovskites FABI3 (B = Sn or Ge) Materials for Tandem Solar Cells: First Principle Investigation of Structural and Electronic Properties","authors":"Youssef El Arfaoui, Mohammed Khenfouch, Nabil Habiballah","doi":"10.1002/pssb.202400217","DOIUrl":"https://doi.org/10.1002/pssb.202400217","url":null,"abstract":"Pb‐free perovskites are novel compounds that are currently being studied, essentially for their photovoltaic applications. In this article, the hybrid organic–inorganic perovskite for photovoltaic applications is studied. In fact, the structural and electronic properties of the perovskite FABI3 (B = Sn, Ge, or Pb and FA = formamidinium: CH(NH2)2) applying the density functional theory method executed in the Quantum Espresso framework are studied and discussed. The band structures of these perovskites have been presented; it is shown that these perovskites have a semiconductor nature, with a bandgap value of 1.36 eV for FASnI3, 1.72 eV for FAGeI3, and 1.61 eV for FAPbI3. Also, the density of states and partial density of states have been presented and discussed for each of these materials. Indeed, the structural properties of these perovskites are investigated and demonstrated that the optimized value of the lattice parameter is 6.35 Å for the FASnI3, while for the FAGeI3, this value is 6.3 Å and 6.5 Å for FAPbI3. Moreover, the impact of the lattice parameter on the bandgap value of FABI3 (B = Sn, Ge, or Pb) has been investigated, and it has been demonstrated that as the lattice parameter increases, the bandgap increases. The results of this work can be utilized as a guideline for the development of new efficient, lead‐free perovskite devices, including tandem solar cells.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141527474","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}

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Defect‐Induced Localized Excitons and Raman Modes in Monolayer MoSe2 单层 MoSe2 中缺陷诱导的局部激子和拉曼模式

IF 1.6 4区物理与天体物理

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-21 DOI: 10.1002/pssb.202400185

Zhiyuan Tang, Siwei Luo, Gencai Guo, Xixi Huang, Yan Peng, Xu Tang, Qiong Chen, Xiang Qi, Jianxin Zhong

引用次数: 0