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.
张坚, 李萍. 零维TTF铋基卤化物钙钛矿电子结构和光学性质的第一性原理研究[J]. 粉末冶金材料科学与工程, 2026, 31(2): 125-135.
ZHANG Jian, LI Ping. First principles study on electronic structures and optical properties of 0D TTF bismuth-based halide perovskites. Materials Science and Engineering of Powder Metallurgy, 2026, 31(2): 125-135.
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2026, Vol. 31 
