Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms of Sn, Ga and O in both substitutional and interstitial (structural vacancy) positions, were examined. It was demonstrated, that formation of substitutional Ga and Sn defects are spontaneous, while formation of interstitial defects requires an activation energy. The donor-like behavior of interstitial Ga defects with splitting of conduction band into two subbands with light and heavy electrons, respectively, was revealed.Contrarily, interstitial O defects demonstrate acceptor-like behavior with the formation of acceptor levels or subbands inside the band gap. The obtained results are important for an accurate description of transport phenomena in In2O3 with substitutional and interstitial defects.Thermal conductivity also demonstrates drastic decrease with Ga and Sn doping in the same concentration range [6,7] and there is a lack of unambiguous explanation of this drop. Strong dependence of thermal conductivity on the defect concentration is crucial for phonon engineering, i.e. tuning of thermal and/or electrical conduction of materials via modification of their phonon properties [8][9][10].In this paper we theoretically investigate the electronic band structures, formation energies, partial charges and bond configurations of In2O3 structure with different point defects conformed by Sn, Ga and O atoms that include both In lattice nodes (substitutional defects) and also structural vacancies (interstitial defects) as a possible sites for an atom's inclusion. Hereafter we will refer to interstitial atoms as those located in structural vacancies. Employing density functional theory (DFT), we determine the geometrical and energetic (formation) parameters of these effects and their impact on the unit cell structure. We also analyze donor or acceptor behavior of these effects as well as defect-induced modification of the electronic band structure, Bader partial charges [11] and electronic density of states (DOS).The reminder of the paper is arranged as follows. In Section 2 we describe our computational model of In2O3 with various point defects. Discussions of defect energetics and bonds configuration are given in Section 3.1 and 3.2 respectively. Section 3.3 describes key-features of electronic band structure in In2O3 with point defects conformed by Sn, Ga and O atoms.Conclusions are given in Section 4.
Computational Details