Semiconducting materials have dominated the photovoltaic industry for a long time. The advancement in solar cell technology is significantly influenced by computer modelling, designing and simulations of the semiconductor materials used for the device operation. Different modelling techniques including one, two and three dimensional models had been employed to comprehend the device operation of solar cell and other electronic devices based on semiconductor materials such as silicon and gallium arsenide. The performance of computing power is increasing with the passage of time in order to improve modelling and designing of different semiconductor materials for solar cell devices. In this chapter, different reported semiconductor materials, their standard characteristics and basic history of modelling, standard models used in photovoltaic industry and principles of modelling such as carrier statistics, transitions, band structure and mobility are explained in detail. Different characteristics of semiconductor material like the carrier transportation, carrier statistics, band structure, and heavy doping effect and carrier generations are described with respect to material modelling.