光伏钙钛矿变体Cs2SnI6中的本征缺陷
Intrinsic defects in photovoltaic perovskite variant Cs2SnI6
摘要：
注：本文已发表在《物理化学化学物理》上，可在以下URL上查看：http://doi.org/10.1039/C5CP03102H Cs2 SnI 6是一种很少研究的钙钛矿变体材料，由于其无毒、空气稳定性和有希望的光伏特性，最近在光致发光领域引起了人们的极大兴趣。在这项工作中，我们使用第一性原理密度泛函理论计算Cs2 SnI 6中的本征缺陷。结果表明，碘空位和锡间隙是占主导地位的缺陷，负责本征n型导电的Cs2 SnI 6。由于Sn-I键中的强共价性，锡空位具有非常高的形成能（> 3.6eV），并且对于p型掺杂几乎不产生。Cs_2SnI_6中的所有主要缺陷在带隙中都具有深跃迁能级。有人建议，形成的深缺陷，可以通过采用一个富I的合成条件，这是不可避免的光伏和其他半导体应用显着抑制。
英文摘要：
Note: This paper has been published in Physical Chemistry Chemical Physics, which can be viewed at the following URL: http://doi.org/10.1039/C5CP03102H Cs2SnI6, a rarely studied perovskite variant material, is recently gaining a lot of interest in the field of photovoltaics owing to its nontoxity, air-stability and promissing photovoltaic properties. In this work, we report intrinsic defects in Cs2SnI6 using first-principles density functional theory calculations. It is revealed that iodine vacancy and tin interstitial are the dominant defects that are responsible for the intrinsic n-type conduction in Cs2SnI6. Tin vacancy has a very high formation energy (>3.6 eV) due to the strong covalency in the Sn-I bonds and is hardly generated for p-type doping. All the dominant defects in Cs2SnI6 have deep transition levels in the band gap. It is suggested that the formation of the deep defects can be suppressed significantly by employing an I-rich synthesis condition, which is inevitable for photovoltaic and other semiconductor applications.
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