Defect properties of Sn- and Ge-doped ZnTe: Suitability for intermediate-band solar cells

Abstract: We investigate the electronic structure and defect properties of Sn- and Ge- doped ZnTe by first-principles calculations within the DFT+$GW$ formalism. We find that $(\text{Sn}\text{Zn})$ and $(\text{Ge}\text{Zn})$ introduce isolated energy levels deep in the band gap of ZnTe, derived from Sn-5s and Ge-4s states, respectively. Moreover, the incorporation of Sn and Ge on the Zn site is favored in p-type ZnTe, in both Zn-rich and Te-rich environments. The optical absorption spectra obtained by solving the Bethe-Salpeter equation reveals that sub-bandgap absorptance is greatly enhanced due to the formation of the intermediate band. Our results suggest that Sn- and Ge-doped ZnTe would be a suitable material for the development of intermediate-band solar cells, which have the potential to achieve efficiencies beyond the single-junction limit.