High efficiency of transmittance and electrical conductivity of V doped ZnO used in solar cells applications

The full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT) and Boltzmann's Transport theory, are employed to investigate theoretically the electronic structure, optical and electrical properties of vanadium -doped wurtzite ZnO with different concentrations (3.125%, 6.25%, 12.5%, 25%). The FP-LAPW based on the new potential approximation known as the Tran-Blaha modified Becke-Johnson exchange potential approximation (mBJ) was also applied with the primary goal of improving the electronic structure description specially the band gap energy. The calculated band structure and density of states (DOS) exhibit a band gap of pure ZnO (3.3 eV) closer to the experimental one. As well, our results indicate that the average transmittance in the 400-1000 nm wavelength region was 93%. We found that Zn96.875V3.125O is the optimized composition of the V doped ZnO, which has the highest conductivity (3.2 × 103 (Ωcm)−1) and transmittance. The high transmittance and electrical conductivity indicate that hexagonal V:ZnO system is a potential as material for solar energy applications.