Ionic liquid addition to the MAPb0.5Sn0.5I3 perovskites: the properties and optoelectronic performance analysis using DFT calculations

Abstract

ABSTRACT The characteristics and performance of perovskites are adversely impacted by the presence of a Sn metal at high-temperature conditions. In this study, CASTEP analysis and density functional theory are used to examine the impact of 1-butyl-3-methylimidazolium bromine ionic liquid in enhancing the features of Pb-Sn halide perovskite alloys. According to the study’s findings, the ionic liquid device has better electronic, optical, mechanical, and thermodynamic properties than the control sample because it can anchor the MA cation through hydrogen bonding and can reduce the grain boundaries of the perovskite film, making it tolerable up to high temperatures above 80°C. In comparison to the control device, the ionic liquid perovskites’ photovoltaic characteristics were also improved. This research lays the way for the development of Pb-Sn alloys with enhanced characteristics that are likely to result in the development of stable and effective lead-free perovskite solar cells.