| Stability,electronic structure,and optical properties of lead-free perovskite monolayer Cs3B2X9(B=Sb,Bi;X=Cl,Br,I)and bilayer vertical heterostructure Cs3B2X9/Cs3B’2X9(B,B’=Sb,Bi;X=Cl,Br,I) |
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| 引用本文： | 龙耀文,张红,程新路. Stability,electronic structure,and optical properties of lead-free perovskite monolayer Cs3B2X9(B=Sb,Bi;X=Cl,Br,I)and bilayer vertical heterostructure Cs3B2X9/Cs3B’2X9(B,B’=Sb,Bi;X=Cl,Br,I)[J]. 中国物理 B, 2022, 31(2): 27102-027102. DOI: 10.1088/1674-1056/ac2e5f |
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| 作者姓名： | 龙耀文 张红 程新路 |
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| 作者单位： | 1.College of Physics, Sichuan University, Chengdu 610065, China;2.Key Laboratory of High Energy Density Physics and Technology(Ministry of Education), Sichuan University, Chengdu 610065, China;3.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 基金项目： | supported by the National Key R&D Program of China(Grant No.2017YFA0303600);the National Natural Science Foundation of China(Grant No.11974253);the Science Specialty Program of Sichuan University(Grand No.2020SCUNL210)。 |
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| 摘 要： | The lead-free perovskites Cs3B2X9(B=Sb,Bi;X=Cl,Br,I)as the popular photoelectric materials have excellent optical properties with lower toxicity.In this study,we systematically investigate the stable monolayer Cs3B2X9and bilayer vertical heterostructure Cs3B2X9/Cs3B02X9(B,B0=Sb,Bi;X=Cl,Br,I)via first-principles simulations.By exploring the electrical structures and band edge positions,we find the band gap reduction and the band type transition in the heterostructure Cs3B2X9/Cs3B02X9 due to the charge transfer between layers.Furthermore,the results of optical properties reveal light absorption from the visible light to UV region,especially monolayer Cs3Sb2I9 and heterostructure Cs3Sb2I9/Cs3Bi2I9,which have absorption peaks in the visible light region,leading to the possibility of photocatalytic water splitting.These results provide insights for more two-dimensional semiconductors applied in the optoelectronic and photocatalytic fields.
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| 关 键 词： | first principles simulations lead-free perovskite monolayer Cs3B2X9 vertical heterostructure Cs3B2X9/Cs3B’2X9 photoelectric materials |
| 收稿时间： | 2021-08-17 |
Stability,electronic structure,and optical properties of lead-free perovskite monolayer Cs3B2X9 (B=Sb,Bi; X=Cl,Br, I) and bilayer vertical heterostructure Cs3B2X9/Cs3B2'X9 (B,B'=Sb,Bi; X=Cl,Br, I) |
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| Yaowen Long,Hong Zhang,Xinlu Cheng. Stability,electronic structure,and optical properties of lead-free perovskite monolayer Cs3B2X9 (B=Sb,Bi; X=Cl,Br, I) and bilayer vertical heterostructure Cs3B2X9/Cs3B2'X9 (B,B'=Sb,Bi; X=Cl,Br, I)[J]. Chinese Physics B, 2022, 31(2): 27102-027102. DOI: 10.1088/1674-1056/ac2e5f |
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| Authors: | Yaowen Long Hong Zhang Xinlu Cheng |
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| Affiliation: | 1.College of Physics, Sichuan University, Chengdu 610065, China;2.Key Laboratory of High Energy Density Physics and Technology(Ministry of Education), Sichuan University, Chengdu 610065, China;3.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| Abstract: | The lead-free perovskites Cs3B2X9 (B=Sb, Bi; X=Cl, Br, I) as the popular photoelectric materials have excellent optical properties with lower toxicity. In this study, we systematically investigate the stable monolayer Cs3B2X9 and bilayer vertical heterostructure Cs3B2X9//Cs3B2'X9 (B, B'=Sb, Bi; X=Cl, Br, I) via first-principles simulations. By exploring the electrical structures and band edge positions, we find the band gap reduction and the band type transition in the heterostructure Cs3B2X9//Cs3B2'X9 due to the charge transfer between layers. Furthermore, the results of optical properties reveal light absorption from the visible light to UV region, especially monolayer Cs3Sb2I9 and heterostructure Cs3Sb2I9/Cs3Bi2I9, which have absorption peaks in the visible light region, leading to the possibility of photocatalytic water splitting. These results provide insights for more two-dimensional semiconductors applied in the optoelectronic and photocatalytic fields. |
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| Keywords: | first principles simulations lead-free perovskite monolayer Cs3B2X9 vertical heterostructure Cs3B2X9//Cs3B2'X9 photoelectric materials |
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