This book provides the detail analysis of various computations techniques such as Density Functional Theory (DFT), Solar Cell Capacitance Simulator (SCAPS), and COMSOL Multiphysics; to investigate the various properties and physical parameters of perovskite solar cells such as electrical and optoelectronic properties, band gap matching strategy, doping concentrations, defects density, grading effect, multivalent defects, scripting, multi-terminal/multi-junction tandem connection. The computational analysis technique is a low cost method to investigate doping concentration, device structure, operating conditions and material compositions of perovskite solar cells (PSCs). One of the prime areas of focus in this book is the computational study of the electronic structure and optoelectronic properties of perovskite materials. This scope of this book attracts researchers, scientists and industry practitioners who are interested in new materials and computational methods to increase the efficiency of photovoltaics and solar cell devices.