Affiliation:
1. School of Mechanical and Electrical Engineering, Chuzhou University, Chuzhou 239000, P. R. China
2. School of Mathematics and Statics, Anyang Normal University, Anyang 455000, P. R. China
3. School of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, P. R. China
Abstract
Halide double perovskite Cs2BMX6 possesses excellent photoelectronic properties. The material properties would have been markedly influenced by the variant electronic structures if the chemical elements of B, M and X had been changed. In this paper, we have a systematic investigation on the mechanical, electronic structure and optical properties of Cs2BSbBr6 (B[Formula: see text][Formula: see text][Formula: see text]Li, Na, K, Rb) using first-principles method. The results show that Cs2LiSbBr6 and Cs2NaSbBr6 are indirect band gap semiconductors, while Cs2KSbBr6 and Cs2RbSbBr6 are direct band gap semiconductors. The band gap values of Cs2BSbBr6 (B = Li, Na, K, Rb) are 2.81, 2.96, 3.37 and 3.36[Formula: see text]eV, respectively. It is worth noting that the band gap value of Cs2BSbBr6 increases with the increased atomic number of B (Li–Na–K–Rb) atoms. Due to the inter-band transition of electrons, the strong absorption spectrum occurs in the visible region. These physical and electronic properties of Cs2BSbBr6 provide references for the potential applications.
Funder
National Natural Science Foundation of China
Science and Technology Development Project of Henan Province
Scientific and Technological Project of Anyang City
Excellent Younger teachers in universities in Henan Province of China
Basic Research of the Key Scientific Research Projects in Universities of Henan Province
Scientific Research Project of Chuzhou University
Publisher
World Scientific Pub Co Pte Ltd
Subject
Computational Theory and Mathematics,Computer Science Applications,General Physics and Astronomy,Mathematical Physics,Statistical and Nonlinear Physics
Cited by
3 articles.
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