Density functional theory analysis of perovskite at ambient temperature

Despite the fast growth of using perovskite materials in solar cells and photo-sensors, there are still many unanswered questions about the processes for their unique electro-optical properties. In this regard, simulation of the material can help for better understanding of the perovskites’ properties. In this study, we have investigated the crystalline structure of methylammonium lead iodide, MAPbI3, perovskite using the density functional theory (DFT). The majority of DFT modeling of perovskite targets the ground state, at 0 K. Analysis at ground state simplifies several quantum mechanical effects and the model results are enlightening. Yet for practical application at ambient temperature, DFT models must include more physical processes which involve making mathematical simplifications and quantum mechanical assumptions to simplify the computations. Here we delved into the practical implication of the move from theory to practical algorithms and tools, identified the range of current computational implications and limitations, the problems of accurately modeling these substances at room temperature, the computational costs, expected results afforded by DFT models for real, practical materials. We have surveyed the required extensions needed to perform DFT on MAPbI3 which necessarily include the temperature modeling, crystal vibrational and frame deformation, phonon action and the novel characteristics of a free MA cation constrained within a Pb-I structure. The developed algorithm for the DFT analysis of perovskite can then be used as a tool for further study of the effect of various factors on the material properties.