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
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.
Fund: 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).
Corresponding Authors:
Hong Zhang
E-mail: hongzhang@scu.edu.cn
Cite this article:
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) 2022 Chin. Phys. B 31 027102
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