The electronic and optical properties of CH3CH2NH3PbI3: A first principles study

In this paper, we have studied the hybrid halide perovskite CH3CH2NH3PbI3 as the perspective material for the fabrication of photovoltaic (PV) devices. This material is expected to possess high power conversion efficiency (PCE) with low device fabrication cost. We have explored basic physical properties such as energy band gap, density of state, optical coefficients like dielectric function and absorption coefficient by FP-LAPW as employed in density functional theory (DFT). The present study shows that CH3CH2NH3PbI3 possesses a direct band gap of 1.459 eV and bears high absorption coefficient of the order of 105per cm for visible light.