Masoofa Akhtar, Junaid Munir, Quratul Ain, Abdullah S Aldwayyan, Hamid M Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M H Qaid
{"title":"确定用于可再生能源的双包晶 A2InGaBr6(A=K、Rb、Cs)卤化物的机械、光电、结构和传输属性:DFT 研究。","authors":"Masoofa Akhtar, Junaid Munir, Quratul Ain, Abdullah S Aldwayyan, Hamid M Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M H Qaid","doi":"10.1002/cphc.202400891","DOIUrl":null,"url":null,"abstract":"<p><p>Safer and more environmentally friendly alternatives to lead-based perovskites include lead-free halide perovskites, which retain good optoelectronic capabilities while reducing environmental toxicity. They also align better with ecological and regulatory standards for green technologies. In this manuscript, we have presented the first principles analysis of the physical traits of A<sub>2</sub>InGaBr<sub>6</sub> (A=K, Rb, Cs). The exchange-correlation effects are treated with mBJ potential. The structural characteristic of A<sub>2</sub>InGaBr<sub>6</sub> (A=K, Rb, Cs) was assessed through the volume optimization curves, formation energies and tolerance factor. The elastic properties of the studied halides are analyzed through elastic constants. The electronic band structures revealed indirect bandgaps for K<sub>2</sub>InGaBr<sub>6</sub>, Rb<sub>2</sub>InGaBr<sub>6,</sub> and Cs<sub>2</sub>InGaBr<sub>6</sub>. The optical properties indicate promising potential in the fabrication of optoelectronic devices for A<sub>2</sub>InGaBr<sub>6</sub> (A=K, Rb, Cs). The transport properties for the studied halides are computed using the BoltzTraP code, which reveals that these halides are promising candidates for thermoelectricity.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400891"},"PeriodicalIF":2.3000,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A<sub>2</sub>InGaBr<sub>6</sub> (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study.\",\"authors\":\"Masoofa Akhtar, Junaid Munir, Quratul Ain, Abdullah S Aldwayyan, Hamid M Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M H Qaid\",\"doi\":\"10.1002/cphc.202400891\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Safer and more environmentally friendly alternatives to lead-based perovskites include lead-free halide perovskites, which retain good optoelectronic capabilities while reducing environmental toxicity. They also align better with ecological and regulatory standards for green technologies. In this manuscript, we have presented the first principles analysis of the physical traits of A<sub>2</sub>InGaBr<sub>6</sub> (A=K, Rb, Cs). The exchange-correlation effects are treated with mBJ potential. The structural characteristic of A<sub>2</sub>InGaBr<sub>6</sub> (A=K, Rb, Cs) was assessed through the volume optimization curves, formation energies and tolerance factor. The elastic properties of the studied halides are analyzed through elastic constants. The electronic band structures revealed indirect bandgaps for K<sub>2</sub>InGaBr<sub>6</sub>, Rb<sub>2</sub>InGaBr<sub>6,</sub> and Cs<sub>2</sub>InGaBr<sub>6</sub>. The optical properties indicate promising potential in the fabrication of optoelectronic devices for A<sub>2</sub>InGaBr<sub>6</sub> (A=K, Rb, Cs). The transport properties for the studied halides are computed using the BoltzTraP code, which reveals that these halides are promising candidates for thermoelectricity.</p>\",\"PeriodicalId\":9819,\"journal\":{\"name\":\"Chemphyschem\",\"volume\":\" \",\"pages\":\"e202400891\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-11-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemphyschem\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1002/cphc.202400891\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemphyschem","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/cphc.202400891","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A2InGaBr6 (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study.
Safer and more environmentally friendly alternatives to lead-based perovskites include lead-free halide perovskites, which retain good optoelectronic capabilities while reducing environmental toxicity. They also align better with ecological and regulatory standards for green technologies. In this manuscript, we have presented the first principles analysis of the physical traits of A2InGaBr6 (A=K, Rb, Cs). The exchange-correlation effects are treated with mBJ potential. The structural characteristic of A2InGaBr6 (A=K, Rb, Cs) was assessed through the volume optimization curves, formation energies and tolerance factor. The elastic properties of the studied halides are analyzed through elastic constants. The electronic band structures revealed indirect bandgaps for K2InGaBr6, Rb2InGaBr6, and Cs2InGaBr6. The optical properties indicate promising potential in the fabrication of optoelectronic devices for A2InGaBr6 (A=K, Rb, Cs). The transport properties for the studied halides are computed using the BoltzTraP code, which reveals that these halides are promising candidates for thermoelectricity.
期刊介绍:
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.