Revisiting the exposed surface characteristics on the stability and photoelectric properties of MAPbI3

In this work, the stability and photoelectric properties of the MAI-terminated and PbI2-terminated of MAPbI3 (001) were thoroughly investigated using density functional theory calculation. To study the stability of exposed surface, adsorption energy of water molecules, ab initio molecular dynamics (...

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Veröffentlicht in:	Chemphyschem 2024-11, p.e202400897
Hauptverfasser:	Zhang, Bingdong, Shi, Ruiyang, Ma, Hongke, Ma, Kai, Gao, Zhengyang, Li, Hao
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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