Abstract
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 Sc, Ti and V doped rutile SnO 2 . The FP-LAPW based on the new potential approximation known as the Tran-Blaha modified Becke-Johnson exchange potential approximation (mBJ). The calculated band structure and density of states (DOS) exhibit a band gap of pure SnO 2 (3.3 eV) closer to the experimental one. As well, our results indicate that the average transmittance in the 400 to 1000 nm wavelength region was 90%. The high transmittance and electrical conductivity indicate that doped SnO 2 system is a potential as material for solar energy applications.
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