First-Principles Investigation into the Interaction of H<sub>2</sub>O with α-CsPbI<sub>3</sub> and the Intrinsic Defects within It

First-Principles Investigation into the Interaction of H<sub>2</sub>O with α-CsPbI<sub>3</sub> and the Intrinsic Defects within It

CsPbI<sub>3</sub> possesses three photoactive black phases (α, β, and γ) with perovskite structures and a non-photoactive yellow phase (δ) without a perovskite structure. Among these, α-CsPbI<sub>3</sub> exhibits the best performance. However, it only exists at high temperatu...

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Bibliographic Details
Main Authors: Na Wang, Yaqiong Wu
Format: Article
Language:English
Published: MDPI AG 2024-02-01
Series:Materials
Subjects:
CsPbI<sub>3</sub>
H<sub>2</sub>O
vacancy
binding energy
stability
Online Access:https://www.mdpi.com/1996-1944/17/5/1091

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