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Systematic investigation of the mechanical, electronic structure and optical properties of halide double perovskite Cs2BSbBr6 (B = Li, Na, K, Rb) with first-principles method

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  • Gui Yang

    (School of Mechanical and Electrical Engineering, Chuzhou University, Chuzhou 239000, P. R. China)

  • Yanhong Yao

    (��School of Mathematics and Statics, Anyang Normal University, Anyang 455000, P. R. China)

  • HuiJuan Geng

    (��School of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, P. R. China)

  • Jing Zhang

    (��School of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, P. R. China)

  • Di Yuan

    (��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=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 3.36eV, 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.

Suggested Citation

  • Gui Yang & Yanhong Yao & HuiJuan Geng & Jing Zhang & Di Yuan, 2023. "Systematic investigation of the mechanical, electronic structure and optical properties of halide double perovskite Cs2BSbBr6 (B = Li, Na, K, Rb) with first-principles method," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 34(05), pages 1-10, May.
    • Handle: RePEc:wsi:ijmpcx:v:34:y:2023:i:05:n:s0129183123500626
    DOI: 10.1142/S0129183123500626
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