Structural, Mechanical, and Optoelectronic Properties of CH3NH3PbI3 as a Photoactive Layer in Perovskite Solar Cell

The structural, electronic, mechanical, and optical properties of pseudo-cubic CH3NH3PbI3 perovskite have been studied within the framework of density functional theory, in line with solar cell applications. The computed values of lattice and elastic constants concurred with the available theoretical and experimental data. This compound has a semi-conducting behavior, with a direct band gap of about 1.49 eV. Note that the solar radiation spectrum has a maximum energy intensity value of approximately 1.50 eV. Thus, semiconductors with such gaps are preferred for photovoltaic applications. Its elastic parameters reveal that it is a ductile material that is mechanically stable. Optical descriptors such as refractive index, reflectivity, extinction, energy loss, and absorption have been explored with the aim of establishing the optical features of the material. Our findings demonstrate that this perovskite is suitable for solar cell applications based on the size and nature of the band gap, as also supported by the obtained upper limit value of simulated power conversion efficiency via the spectroscopic limited maximum efficiency mathematical model.