密度泛函理论
空位缺陷
混合功能
带隙
联轴节(管道)
自旋轨道相互作用
材料科学
导带
分子物理学
晶体缺陷
凝聚态物理
价(化学)
俘获
电子
计算化学
物理
化学
量子力学
生物
生态学
冶金
标识
DOI:10.1021/acs.jpclett.5b00199
摘要
Native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin-orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. This problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations, which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.
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