Role of the Adsorption of Alkali Cations on Ultrathin $n$-Layers of Two-dimensional Perovskites

Metal-halide semiconductors have great potential for real-life photovoltaic applications; however, surface defects induce several challenges to the thermodynamic stability. Here, we employed density functional theory calculations within van der Waals corrections (D3) to investigate the role of monov...

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Bibliographic Details
Main Authors Ribeiro, Israel C, Moraes, Pedro Ivo R, Bittencourt, Albert F. B, Da Silva, Juarez L. F
Format Journal Article
LanguageEnglish
Published 20.08.2024
Subjects
Physics - Materials Science
Physics - Mesoscale and Nanoscale Physics
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Summary:Metal-halide semiconductors have great potential for real-life photovoltaic applications; however, surface defects induce several challenges to the thermodynamic stability. Here, we employed density functional theory calculations within van der Waals corrections (D3) to investigate the role of monovalent cations (Li, Na, K, Rb and Cs) in the passivation of 2D perovskite ultrathin films.
DOI:10.48550/arxiv.2408.11127