Nabeel Israr , Faisal Alresheedi , Muhammad Saeed , Aijaz Rasool Chaudhry , Muhammad Awais Jehangir , G. Murtaza
{"title":"通过第一性原理计算研究新型 A2BAuCl6(A = K/Rb/Cs;B = Sc/Y)的电子、光学、机械和传输特性","authors":"Nabeel Israr , Faisal Alresheedi , Muhammad Saeed , Aijaz Rasool Chaudhry , Muhammad Awais Jehangir , G. Murtaza","doi":"10.1016/j.rinp.2024.108017","DOIUrl":null,"url":null,"abstract":"<div><div>By utilizing FP-LAPW, the structure, electronic, optical, mechanical and Transport characteristic of A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) were examined by using DFT. The analysis to the band structure plot of the Halide double perovskites (HDP’s) being studied indicated the existence of indirect band-gaps. The compounds A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) exhibit anisotropic properties, except one compound as seen by their respective shear anisotropy readings of 0.629, 0.532, 1.006, 0.682, 0.803 and 0.977. The materials have inherent ductility, as indicated by their calculated Poisson’s ratios in the range of 0.30 to 0.35. The examined (HDP’s) materials appear to possess indirect band-gaps, as indicated by the band structure plots. The functional inorganic perovskites A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) haven’t similar band-gap values, as determined using the TB-mBJ (modified Becke Johnson) and TB-mBJ + Soc (Spin orbital coupling) assumptions. The visible and ultraviolet domain have prominent peaks, suggesting potential applications of the compounds in solar cells. Moreover, examination of additional optical characteristics such as reflectivity, conductivity, electron energy loss, and absorption coefficients suggest that it possesses the inherent features of a semiconductor. The maximum figure of merit for all the student compounds is above 0.74. The simulated output forms the foundation for A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) and are of practical importance for multijunction solar cells.</div></div>","PeriodicalId":21042,"journal":{"name":"Results in Physics","volume":"66 ","pages":"Article 108017"},"PeriodicalIF":4.4000,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles calculations to investigate Electronic, Optical, Mechanical, and transport characteristics of novel A2BAuCl6 (A = K/Rb/Cs; B = Sc/Y)\",\"authors\":\"Nabeel Israr , Faisal Alresheedi , Muhammad Saeed , Aijaz Rasool Chaudhry , Muhammad Awais Jehangir , G. Murtaza\",\"doi\":\"10.1016/j.rinp.2024.108017\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>By utilizing FP-LAPW, the structure, electronic, optical, mechanical and Transport characteristic of A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) were examined by using DFT. The analysis to the band structure plot of the Halide double perovskites (HDP’s) being studied indicated the existence of indirect band-gaps. The compounds A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) exhibit anisotropic properties, except one compound as seen by their respective shear anisotropy readings of 0.629, 0.532, 1.006, 0.682, 0.803 and 0.977. The materials have inherent ductility, as indicated by their calculated Poisson’s ratios in the range of 0.30 to 0.35. The examined (HDP’s) materials appear to possess indirect band-gaps, as indicated by the band structure plots. The functional inorganic perovskites A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) haven’t similar band-gap values, as determined using the TB-mBJ (modified Becke Johnson) and TB-mBJ + Soc (Spin orbital coupling) assumptions. The visible and ultraviolet domain have prominent peaks, suggesting potential applications of the compounds in solar cells. Moreover, examination of additional optical characteristics such as reflectivity, conductivity, electron energy loss, and absorption coefficients suggest that it possesses the inherent features of a semiconductor. The maximum figure of merit for all the student compounds is above 0.74. The simulated output forms the foundation for A<sub>2</sub>BAuCl<sub>6</sub> (A = K/Rb/Cs, B = Sc/Y) and are of practical importance for multijunction solar cells.</div></div>\",\"PeriodicalId\":21042,\"journal\":{\"name\":\"Results in Physics\",\"volume\":\"66 \",\"pages\":\"Article 108017\"},\"PeriodicalIF\":4.4000,\"publicationDate\":\"2024-10-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Results in Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2211379724007022\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Results in Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2211379724007022","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
First-principles calculations to investigate Electronic, Optical, Mechanical, and transport characteristics of novel A2BAuCl6 (A = K/Rb/Cs; B = Sc/Y)
By utilizing FP-LAPW, the structure, electronic, optical, mechanical and Transport characteristic of A2BAuCl6 (A = K/Rb/Cs, B = Sc/Y) were examined by using DFT. The analysis to the band structure plot of the Halide double perovskites (HDP’s) being studied indicated the existence of indirect band-gaps. The compounds A2BAuCl6 (A = K/Rb/Cs, B = Sc/Y) exhibit anisotropic properties, except one compound as seen by their respective shear anisotropy readings of 0.629, 0.532, 1.006, 0.682, 0.803 and 0.977. The materials have inherent ductility, as indicated by their calculated Poisson’s ratios in the range of 0.30 to 0.35. The examined (HDP’s) materials appear to possess indirect band-gaps, as indicated by the band structure plots. The functional inorganic perovskites A2BAuCl6 (A = K/Rb/Cs, B = Sc/Y) haven’t similar band-gap values, as determined using the TB-mBJ (modified Becke Johnson) and TB-mBJ + Soc (Spin orbital coupling) assumptions. The visible and ultraviolet domain have prominent peaks, suggesting potential applications of the compounds in solar cells. Moreover, examination of additional optical characteristics such as reflectivity, conductivity, electron energy loss, and absorption coefficients suggest that it possesses the inherent features of a semiconductor. The maximum figure of merit for all the student compounds is above 0.74. The simulated output forms the foundation for A2BAuCl6 (A = K/Rb/Cs, B = Sc/Y) and are of practical importance for multijunction solar cells.
Results in PhysicsMATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY
CiteScore
8.70
自引率
9.40%
发文量
754
审稿时长
50 days
期刊介绍:
Results in Physics is an open access journal offering authors the opportunity to publish in all fundamental and interdisciplinary areas of physics, materials science, and applied physics. Papers of a theoretical, computational, and experimental nature are all welcome. Results in Physics accepts papers that are scientifically sound, technically correct and provide valuable new knowledge to the physics community. Topics such as three-dimensional flow and magnetohydrodynamics are not within the scope of Results in Physics.
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