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 ({Sn}_Zn) and ({Ge}_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.