Abstract The effect of IIIB transition metals on the electronic properties of Indium Oxide (In2O3) has been studied, using first-principles calculations method based on the density functional theory (DFT), with generalized gradient approximation (GGA). The results show a band gap of 1.03 eV for pure indium oxide, in the absence of the scissors operation. The calculated density of states indicated that the valance bands were composed mainly due to O-2p states and conduction bands due to In-5s states. Substituting indium atoms at b positions by IIIB elements considerably increases the value of the band gap mainly due to number of states originating from IIIB-d states in the conduction bands. We found that the effect of doping on band gaps is mostly due to impurity d-states rather than expanding of lattice parameter.

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