{"title":"掺杂卤化物钙钛矿CsSnCl3-xBrx (x = 0,1,2,3)的结构、弹性、力学、电子、光学和热性质的第一性原理计算:基于A (DFT-GGA-mBJ)的研究","authors":"M. Musa Saad H.-E. , B.O. Alsobhi , A. Almeshal","doi":"10.1016/j.chemphys.2025.112921","DOIUrl":null,"url":null,"abstract":"<div><div>Doped halide perovskites CsSnCl<sub>3-x</sub>Br<sub>x</sub> (x = 0, 1, 2, 3) with semiconductor nature are promising inorganic materials for solar cells and photovoltaics and other optoelectronic devices, having high absorption and structural stability and less toxicity. Herein, we have investigated the structural, elastic, mechanical, thermal, optical, and electronic properties of CsSnCl<sub>3-x</sub>Br<sub>x</sub> using GGA-PBE and TB-mBJ approximations. The crystal structure of CsSnCl<sub>3-x</sub>Br<sub>x</sub> with cubic (Pm-3 m) and tetragonal (P4/mmm) symmetries depends on the x value, which influences their essential physical properties. The computed lattice constants are in good agreement with the previous reports. The results obtained in this study show that all these CsSnCl<sub>3-x</sub>Br<sub>x</sub> have semiconductor nature with a direct band gap that lies in the visible range (<span><math><msub><mi>E</mi><mi>g</mi></msub></math></span> = 0.895–1.749 eV). All compounds of CsSnCl<sub>3-x</sub>Br<sub>x</sub> are mechanically stable with inherent ductility and a Debye temperature <span><math><msub><mi>θ</mi><mi>D</mi></msub></math></span> of 97.4–171.1 K. Also, the optical computations reveal high absorption power in the visible-ultraviolet range.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112921"},"PeriodicalIF":2.4000,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles computations on the structural, elastic, mechanical, electronic, optical, and thermal properties of doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with cubic and tetragonal symmetries: A (DFT-GGA-mBJ)-based investigation\",\"authors\":\"M. Musa Saad H.-E. , B.O. Alsobhi , A. Almeshal\",\"doi\":\"10.1016/j.chemphys.2025.112921\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Doped halide perovskites CsSnCl<sub>3-x</sub>Br<sub>x</sub> (x = 0, 1, 2, 3) with semiconductor nature are promising inorganic materials for solar cells and photovoltaics and other optoelectronic devices, having high absorption and structural stability and less toxicity. Herein, we have investigated the structural, elastic, mechanical, thermal, optical, and electronic properties of CsSnCl<sub>3-x</sub>Br<sub>x</sub> using GGA-PBE and TB-mBJ approximations. The crystal structure of CsSnCl<sub>3-x</sub>Br<sub>x</sub> with cubic (Pm-3 m) and tetragonal (P4/mmm) symmetries depends on the x value, which influences their essential physical properties. The computed lattice constants are in good agreement with the previous reports. The results obtained in this study show that all these CsSnCl<sub>3-x</sub>Br<sub>x</sub> have semiconductor nature with a direct band gap that lies in the visible range (<span><math><msub><mi>E</mi><mi>g</mi></msub></math></span> = 0.895–1.749 eV). All compounds of CsSnCl<sub>3-x</sub>Br<sub>x</sub> are mechanically stable with inherent ductility and a Debye temperature <span><math><msub><mi>θ</mi><mi>D</mi></msub></math></span> of 97.4–171.1 K. Also, the optical computations reveal high absorption power in the visible-ultraviolet range.</div></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":\"601 \",\"pages\":\"Article 112921\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2025-08-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0301010425003222\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425003222","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
First-principles computations on the structural, elastic, mechanical, electronic, optical, and thermal properties of doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with cubic and tetragonal symmetries: A (DFT-GGA-mBJ)-based investigation
Doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with semiconductor nature are promising inorganic materials for solar cells and photovoltaics and other optoelectronic devices, having high absorption and structural stability and less toxicity. Herein, we have investigated the structural, elastic, mechanical, thermal, optical, and electronic properties of CsSnCl3-xBrx using GGA-PBE and TB-mBJ approximations. The crystal structure of CsSnCl3-xBrx with cubic (Pm-3 m) and tetragonal (P4/mmm) symmetries depends on the x value, which influences their essential physical properties. The computed lattice constants are in good agreement with the previous reports. The results obtained in this study show that all these CsSnCl3-xBrx have semiconductor nature with a direct band gap that lies in the visible range ( = 0.895–1.749 eV). All compounds of CsSnCl3-xBrx are mechanically stable with inherent ductility and a Debye temperature of 97.4–171.1 K. Also, the optical computations reveal high absorption power in the visible-ultraviolet range.
期刊介绍:
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.