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)

doi:10.1088/1674-1056/ac2e5f

中国物理B ›› 2022, Vol. 31 ›› Issue (2): 27102-027102.doi: 10.1088/1674-1056/ac2e5f

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)

Yaowen Long(龙耀文)^1,2, Hong Zhang(张红)^1,2,†, and Xinlu Cheng(程新路)³

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

收稿日期:2021-08-17 修回日期:2021-09-18 接受日期:2021-10-11 出版日期:2022-01-13 发布日期:2022-01-13
通讯作者: Hong Zhang E-mail:hongzhang@scu.edu.cn
基金资助:
This work was supported by the National Key R&D Program of China (Grant No. 2017YFA0303600), the National Natural Science Foundation of China (Grant No. 11974253), and the Science Specialty Program of Sichuan University (Grand No. 2020SCUNL210).

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)

Yaowen Long(龙耀文)^1,2, Hong Zhang(张红)^1,2,†, and Xinlu Cheng(程新路)³

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

Received:2021-08-17 Revised:2021-09-18 Accepted:2021-10-11 Online:2022-01-13 Published:2022-01-13
Contact: Hong Zhang E-mail:hongzhang@scu.edu.cn
Supported by:
This work was supported by the National Key R&D Program of China (Grant No. 2017YFA0303600), the National Natural Science Foundation of China (Grant No. 11974253), and the Science Specialty Program of Sichuan University (Grand No. 2020SCUNL210).

摘要/Abstract

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 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.

关键词: first principles simulations, lead-free perovskite, monolayer Cs₃B₂X₉, vertical heterostructure Cs₃B₂X₉//Cs₃B₂'X₉, photoelectric materials

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.

Key words: first principles simulations, lead-free perovskite, monolayer Cs₃B₂X₉, vertical heterostructure Cs₃B₂X₉//Cs₃B₂'X₉, photoelectric materials

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.40.Lq (Other semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions) 31.15.A- (Ab initio calculations)

Yaowen Long(龙耀文), Hong Zhang(张红), and Xinlu Cheng(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/Cs₃B₂'X₉ (B,B'=Sb, Bi; X=Cl, Br, I)[J]. 中国物理B, 2022, 31(2): 27102-027102.

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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)

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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