Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study,Physical Chemistry Chemical Physics

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Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-09-01 00:00:00 , DOI: 10.1039/c7cp05034h
Mo-Ran Wang _{1,

2,

3,

4,

5} , Xiang-Yang Ren _{1,

2,

3,

4,

5} , Xian-Bin Li _{1,

2,

3,

4,

5} , Nian-Ke Chen _{1,

2,

3,

4,

5} , Hong-Bo Sun _{1,

2,

3,

4,

5}

Affiliation

The organic–inorganic hybrid perovskite has become a new type of semiconductor for low cost and highly efficient solar cells. However, the mechanism of interactions between the organic cation and the inorganic framework is still not completely clear under optical electronic excitation. In this work, we employ first-principles molecular dynamics with electronic excitation effects to prove that the hydrogen-bond interaction between the molecular cation and the inorganic lattice can be readily adjusted by several-percentage-valence-electron excitations in cubic CH₃NH₃PbI₃. While the hydrogen-bond interaction causes serious lattice distortions, the electronic excitation can recover the lattice symmetry largely by weakening hydrogen bonding. The study offers atomic dynamics to understand the excitation process in the organic–inorganic hybrid perovskite semiconductor.

中文翻译：

有机-无机杂化钙钛矿中电子激发诱导的氢键调节和晶格控制：固定职业分子动力学研究

有机-无机杂化钙钛矿已成为一种新型的低成本和高效太阳能电池半导体。然而，在光电子激发下，有机阳离子与无机骨架之间的相互作用机理仍不完全清楚。在这项工作中，我们利用具有电子激发作用的第一性原理的分子动力学来证明分子阳离子和无机晶格之间的氢键相互作用可以通过立方CH ₃ NH _3中的几个价电子激发容易地调节。铅₃。虽然氢键相互作用会导致严重的晶格畸变，但电子激发可以通过削弱氢键来很大程度上恢复晶格对称性。该研究提供了原子动力学，以了解有机-无机杂化钙钛矿半导体中的激发过程。

更新日期：2017-09-20

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