Quasiparticle optoelectronic properties of pure and doped indium oxide

Abstract Optoelectronic properties of pure In 2 O 3 and doped with Cr and Zn (as n and p type) have been investigated using density functional theory (DFT). The calculations are performed by using the quasiparticle calculations (GWA) and the full potential linearized augmented plane wave (FL-LAPW) within the generalized gradient approximation (GGA). The calculated band structures for pure and doped In 2 O 3 with n and p type impurities from these theoretical methods are different. The obtained results by the quasiparticle calculations are close to the experimental results. In comparison with various DFT methods, the calculated optical spectra by GWA are also in good agreement with the experiment.