Advances in Modelling and Simulation of Halide Perovskites for Solar Cell Applications

Perovskite solar cells (PSCs) are attracting great attention as the most promising candidate for the next generation solar cells. This is due to their low cost and high power conversion efficiency in spite of their relatively short period of development. Key components of PSCs are a variety of halide perovskites with ABX3 stoichiometry used as a photoabsorber, which brought the factual breakthrough in the field of photovoltaic (PV) technology with their outstanding optoelectronic properties. To commercialize PSCs in the near future, however, these materials need to be further improved for a better performance, represented by high efficiency and high stability. As in other materials development, atomistic modelling and simulation can play a significant role in finding new functional halide perovskites as well as revealing the underlying mechanisms of their material processes and properties. In this sense, computational works for the halide perovskites, mostly focusing on first-principles works, are reviewed with an eye looking for an answer how to improve the performance of PSCs. Specific modelling and simulation techniques to quantify material properties of the halide perovskites are also presented. Finally, the outlook for the challenges and future research directions in this field is provided.