Electronic and optical analysis of high-efficiency photovoltaic materials based on a GaN semiconductor

An ab initio study using the local spin density approximation of the electronic and optical properties of materials where Cr transition metal substitutes for N in the GaN host semiconductor with an atomic concentration of 1.56% is presented. This material, characterized by an isolated and partially filled intermediate band, is a candidate for high-efficiency solar cells. The atomic and orbital composition of this band has been analyzed showing that is mainly made up of a tt-group orbital of the transition metal. The absorption coefficient theoretical results show a sub-gap absorption with respect to the host semiconductor which could lead to an increase in solar conversion efficiency.