铯铅溴钙钛矿空位缺陷自掺杂的第一性原理分析

打开文本图片集

关键词：钙钛矿材料；第一性原理；空位缺陷；自掺杂；模型；数值分析；预测中图分类号： ； 0469 文献标志码：A 文章编号：1671-0460（2026）01-0021-05

Abstract：Theelectronicstructureandopticalpropertiesofself-dopedmodelsforvacancydefectsinCsPbBrsperovskite were studied using first-principles calculations.A supercell model containing 40 atoms was constructed to analyze Cs vacancy （Vcs），Pb vacancy （VPb） andBrvacancy （VBr） ）. The results showed that the atomic radius of the defect atoms in the vacancy defects influenced the extent of lattce contraction; the larger the atomic radius，the more pronounced the lattice contraction.Analysis of the electronic structure revealed that vcs and VPb led to increase in the bandgap and induce a transitionof CsPbBr3 towards p-type semiconductor，while ΔVBr reduced the bandgapand caused the material transition to n-type semiconductor. The presence of VPb weakened the Pb Br chemical bond within the lattice，leading to decrease inlattice stability. Optical property analysis showed that the presence of VPb significantly reduced the material'slight absorption in the visible range.

KeyWords：Perovskitematerials;Firstpriciple;Vacancydfect;Self-doped;Model;Numericalanalysis;Prediction

近年来，钙钛矿材料由于其优秀的光电特性，在光致发光器件领域展现出了优秀的发展前景[1-6]。（剩余7867字）