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

Abstract

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.

References in corpus (4)

• Steric engineering of metal-halide perovskites with tunable optical band gaps
• Understanding and controlling the work function of perovskite oxides using Density Functional Theory
• Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
• A-site Cation Influence on the Conduction Band of Lead Bromide Perovskites

Cited by in corpus (1)

• Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films