论文标题
在立方阶段对无机铅卤化物钙钛矿的紧密结合描述
Tight-binding description of inorganic lead halide perovskites in cubic phase
论文作者
论文摘要
无机铅卤化物钙钛矿的带结构与IV组，III-V和II-VI半导体的带结构大不相同。但是，具有SP3D5S*基础的标准经验紧密结合模型几乎可以完美地拟合在密度功能理论中计算的频带结构。超薄CSPBI3层的紧密结合计算与相应的DFT计算非常吻合。校正实验数据的参数允许对无机钙钛矿纳米结构的数值廉价原子计算。
Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III-V and II-VI semiconductors. However, the standard empirical tight-binding model with sp3d5s* basis gives nearly perfect fit of band structure calculated in the density functional theory. The tight-binding calculations of ultrathin CsPbI3 layer show good agreement with the corresponding DFT calculations. The parameters corrected for the experimental data allow for the numerically cheap atomistic calculations of inorganic perovskite nanostructures.
