钙钛矿(结构)
晶体缺陷
密度泛函理论
卤化物
材料科学
电子结构
从头算
自旋电子学
基态
凝聚态物理
从头算量子化学方法
化学物理
计算化学
结晶学
化学
原子物理学
无机化学
物理
铁磁性
分子
有机化学
作者
Carlos Mora Perez,Dibyajyoti Ghosh,Oleg V. Prezhdo,Wanyi Nie,Sergei Tretiak,Amanda J. Neukirch
标识
DOI:10.1021/acs.jpclett.2c00575
摘要
Two-dimensional Ruddlesden–Popper (RP) halide perovskites stand out as excellent layered materials with favorable optoelectronic properties for efficient light-emitting, spintronic, and other spin-related applications. However, properties often determined by defects are not well understood in these perovskite systems. This work investigates the ground state electronic structure of commonly formed defects in a typical RP perovskite structure by density functional theory. Our study reveals that these 2D perovskites generally retain their defect tolerance with limited perturbation of the electronic structure in the case of neutral-type point defects. In contrast, donor/acceptor defects induce deep midgap states, potentially causing harm to the material's electronic performance. To retain positive intrinsic properties, the halide vacancies and interstitial defects should be avoided. The observed strong electron localization results in trap states and consequently leads to reduced device performance. This understanding can guide experimental efforts that aim for improved 2D halide perovskite-based device performance.
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