arXiv 1810.044622018-10cond-mat.mtrl-sci

卤化物钙钛矿中缺陷能量学静态图像的破坏：CsPbBr3中Br空位的情况

Breakdown of the static picture of defect energetics in halide perovskites: the case of the Br vacancy in CsPbBr3

Ayala V. Cohen, David A. Egger, Andrew M. Rappe, Leeor Kronik

备注：: 5 figures, 1 table

摘要：

我们认为溴空位CsPbBr3作为一个原型的结构动力学的影响，在卤化物钙钛矿（HaPs）的缺陷能量。使用基于密度泛函理论的第一性原理分子动力学，我们发现，静态图片的缺陷能量打破了Br空位能级的能量被发现是内在的动态，振荡高达1 eV的ps时间尺度在室温下。这些显着的能量波动与相邻的铅原子之间的距离在整个空缺，并在这些铅原子网站的静电势。我们希望这种异常强烈的耦合结构动力学和缺陷能量承担重要的影响，在HaPs的缺陷特性的实验和理论分析。它也可能对这类光伏材料中的载流子传输和缺陷容限产生重大影响。

英文摘要：

We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynamics based on density functional theory, we find that the static picture of defect energetics breaks down; the energy of the Br vacancy level is found to be intrinsically dynamic, oscillating by as much as 1 eV on the ps time scale at room temperature. These significant energy fluctuations are correlated with the distance between the neighboring Pb atoms across the vacancy and with the electrostatic potential at these Pb atomic sites. We expect this unusually strong coupling of structural dynamics and defect energetics to bear important implications for both experimental and theoretical analysis of defect characteristics in HaPs. It may also hold significant ramifications for carrier transport and defect tolerance in this class of photovoltaic materials.

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英文摘要：

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