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

Autor:	Ribeiro, Israel C., Moraes, Pedro Ivo R., Bittencourt, Albert F. B., Da Silva, Juarez L. F.
Rok vydání:	2024
Předmět:	Condensed Matter - Materials Science Condensed Matter - Mesoscale and Nanoscale Physics
Druh dokumentu:	Working Paper
DOI:	10.1021/acs.jpcc.3c01894
Popis:	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.
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2408.11127 Zobrazit plný text záznamu View this record from Arxiv