Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons
The all-inorganic lead-free vacancy-ordered perovskite offers a promising avenue toward nontoxic and stable optoelectronic materials. Herein, we present a first-principles study of the structural stability, optical absorption, electronic structure, and mechanical behavior of Cs2BCl6 compounds with B...
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Elsevier
2025-03-01
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| Series: | Journal of Materiomics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847824000662 |
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| author | Siyu Zhang Lu Wang Yujia Guo Jie Su Haidong Yuan Zhenhua Lin Lixin Guo Yue Hao Jingjing Chang |
| author_facet | Siyu Zhang Lu Wang Yujia Guo Jie Su Haidong Yuan Zhenhua Lin Lixin Guo Yue Hao Jingjing Chang |
| author_sort | Siyu Zhang |
| collection | DOAJ |
| description | The all-inorganic lead-free vacancy-ordered perovskite offers a promising avenue toward nontoxic and stable optoelectronic materials. Herein, we present a first-principles study of the structural stability, optical absorption, electronic structure, and mechanical behavior of Cs2BCl6 compounds with B-site substitutions (BGe, Sn, Pb, Cr, Mo, W, Ti, Zr, and Hf). The structural analysis shows that the Cs2BCl6 perovskite with face-centered cubes has a stable chemical environment, especially Cs2HfCl6, Cs2WCl6, and Cs2PbCl6. Hf4+ and W4+ with high-energy d-state external electron configurations can further lower the valence band maximum position of the Cs2BCl6 structures and thus increase the band gap, assisting in tuning the optical absorption and emission properties of these structures in the optoelectronic application. For the light absorption properties of Cs2BCl6 materials, the best light absorption properties have been concluded for Ti4+, Cr4+, and Pb4+-based perovskite in the visible range due to a suitable band gap. Therefore, the excellent optical absorption and electronic properties make these vacancy-ordered perovskites promising candidates for optoelectronic applications. |
| format | Article |
| id | doaj-art-13ae859ee8454c5aa703f9bfbc448650 |
| institution | Kabale University |
| issn | 2352-8478 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj-art-13ae859ee8454c5aa703f9bfbc4486502025-01-14T04:12:26ZengElsevierJournal of Materiomics2352-84782025-03-01112100861Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electronsSiyu Zhang0Lu Wang1Yujia Guo2Jie Su3Haidong Yuan4Zhenhua Lin5Lixin Guo6Yue Hao7Jingjing Chang8School of Science, Xidian University, 2 South Taibai Road, Xi’an, 710071, ChinaAdvanced Interdisciplinary Research Center for Flexible Electronics, State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, ChinaAdvanced Interdisciplinary Research Center for Flexible Electronics, State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, ChinaAdvanced Interdisciplinary Research Center for Flexible Electronics, State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, China; Corresponding author.Advanced Interdisciplinary Research Center for Flexible Electronics, State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, ChinaAdvanced Interdisciplinary Research Center for Flexible Electronics, State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, ChinaSchool of Science, Xidian University, 2 South Taibai Road, Xi’an, 710071, China; Corresponding author.Advanced Interdisciplinary Research Center for Flexible Electronics, State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, ChinaAdvanced Interdisciplinary Research Center for Flexible Electronics, State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi’an, 710071, China; Corresponding author.The all-inorganic lead-free vacancy-ordered perovskite offers a promising avenue toward nontoxic and stable optoelectronic materials. Herein, we present a first-principles study of the structural stability, optical absorption, electronic structure, and mechanical behavior of Cs2BCl6 compounds with B-site substitutions (BGe, Sn, Pb, Cr, Mo, W, Ti, Zr, and Hf). The structural analysis shows that the Cs2BCl6 perovskite with face-centered cubes has a stable chemical environment, especially Cs2HfCl6, Cs2WCl6, and Cs2PbCl6. Hf4+ and W4+ with high-energy d-state external electron configurations can further lower the valence band maximum position of the Cs2BCl6 structures and thus increase the band gap, assisting in tuning the optical absorption and emission properties of these structures in the optoelectronic application. For the light absorption properties of Cs2BCl6 materials, the best light absorption properties have been concluded for Ti4+, Cr4+, and Pb4+-based perovskite in the visible range due to a suitable band gap. Therefore, the excellent optical absorption and electronic properties make these vacancy-ordered perovskites promising candidates for optoelectronic applications.http://www.sciencedirect.com/science/article/pii/S2352847824000662Transition metal elementsVacancy-ordered perovskiteIntermediate band |
| spellingShingle | Siyu Zhang Lu Wang Yujia Guo Jie Su Haidong Yuan Zhenhua Lin Lixin Guo Yue Hao Jingjing Chang Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons Journal of Materiomics Transition metal elements Vacancy-ordered perovskite Intermediate band |
| title | Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons |
| title_full | Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons |
| title_fullStr | Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons |
| title_full_unstemmed | Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons |
| title_short | Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons |
| title_sort | novel properties of vacancy ordered perovskite cs2bcl6 induced by d orbital electrons |
| topic | Transition metal elements Vacancy-ordered perovskite Intermediate band |
| url | http://www.sciencedirect.com/science/article/pii/S2352847824000662 |
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