Survey of intermediate band materials based on ZnS and ZnTe semiconductors

A first-principles study, using the local spin density approximation, to design materials with an isolated partially filled intermediate band, based on a II–VI semiconductor is presented. These materials, with an intermediate band of a metallic character, are of great interest as new high-efficiency materials in solar cells. The study presented in this work is based on X108Zn107MX108Zn107M materials, where X=S, Te and M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni and Cu. The results show that the intermediate band is only present in some compounds. The electronic properties and the population analysis have been calculated and analyzed.