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Materials Science and Engineering of Powder Metallurgy >

2026 , Vol. 31 >Issue 2: 125 - 135

DOI: https://doi.org/10.19976/j.cnki.43-1448/TF.2025085

Theoretical Research

First principles study on electronic structures and optical properties of 0D TTF bismuth-based halide perovskites

  • ZHANG Jian ,
  • LI Ping
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  • School of Chemistry and Chemical Engineering, Shanxi Normal University, Taiyuan 030031, China

Received date: 2025-12-17

  Revised date: 2026-02-02

  Online published: 2026-05-07

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Abstract

Addressing the susceptibility of bismuth-based halide perovskites to hydrolysis in air and the consequent limitations on experimental characterization, this study employs first principles calculations to systematically investigate the electronic structures, optical properties, and weak interaction mechanisms of three kinds of 0D tetrathiafulvalene (TTF) bismuth-based halide perovskites [TMT-TTF]BiCl5, [TMT-TTF]Bi3Cl11, and [TMT-TTF]Bi4Cl16 with distinct valence states (+2, +1, and mixed valence state). The results demonstrate that all three kinds of 0D TTF bismuth-based halide perovskite materials exhibit direct bandgap structures, with both the conduction band minimum and valence band maximum concentrating at the X|Y high-symmetry points. These materials display weak optical anisotropy and distinctive optical responses. The interaction between TTF cations and the bismuth-based halide frameworks is dominated by van der Waals forces, while the interior of the materials is primarily governed by chemical bonding interactions. This study provides crucial theoretical support for developing high-stability and high-efficiency low-dimensional perovskites.

Key words： tetrathiafulvalene; 0D bismuth-based halide perovskite; electronic structure; optical property; interaction analysis

Cite this article

ZHANG Jian , LI Ping . First principles study on electronic structures and optical properties of 0D TTF bismuth-based halide perovskites[J]. Materials Science and Engineering of Powder Metallurgy, 2026 , 31(2) : 125 -135 . DOI: 10.19976/j.cnki.43-1448/TF.2025085

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