Modelagem computacional de perovskitas duplas ordenadas por vacância através de métodos de primeiros princípios

Abstract

Given the global energy scenario, which is highly dependent on fossil fuels, new renewable energy sources are being sought. Solar energy, in particular, stands out for its abundance, predictability of energy production, low environmental and social impact, in addition to being a viable alternative for remote areas. In the last decade, there has been a growing interest in the use of materials with a perovskite structure in photovoltaic cells, driving a huge amount of research. Cells based on inorganic halide perovskites, in particular, have shown a better relationship between efficiency and durability. In this work, first principles computational methods were used, using Density Functional Theory (DFT), to study the physical properties of three tin and cesium halides: Cs2SnCl6, Cs2SnBr6 and Cs2SnI6. The lattice constants, interatomic distances and volumetric elastic moduli of the materials were determined. Furthermore, the densities of states and band structures were analyzed and the effective masses of charge carriers were also determined. The results obtained were compared with experimental data and other theoretical results available in the literature.