Study of optical, electrical and photovoltaic properties of CH₃NH₃PbI₃ perovskite: ab initio calculations

Perovskite-based solar cells are becoming a subject of interest in photovoltaic research area, owing to their high efficiency, abundance, and low cost. In this work, we report the means to calculate the crucial parameters requested by the industrial community such as Short Circuit Current, Open Circuit Voltage, Quantum Efficiency, and electrical power of a given photovoltaic material from ab-initio calculations. This method opens the ability to master the correlation between synthesis and efficiency of all photovoltaic materials without realizing the photovoltaic device. As example of material, CH₃NH₃PbI₃ perovskite is chosen. Firstly, the density of state and optical dielectric constant were calculated using FLAPW method based on density functional theory principle. From both physical quantities, quantum efficiency, V_oc, J_sc, and electrical power were estimated. All computed curves and values were compared to experimental data and discussed in terms of photovoltaic efficiency improvement. (paper)