Étude des structures électroniques de In2O3 pur et dopé avec l’étain

The electronic structures of the sesquioxide In₂O₃ and Sn-doped In₂O₃ are examined both self-consistently within the ab initio local density functional theory and using the non self-consistent extended Hückel method. A direct band gap and a wide dispersion of the bottom of the conduction band are obtained in the non-doped case. In the doped case, a narrow, half-filled band assigned to Sn is found at the bottom of the conduction band, in agreement with the metallic and transparent characteristics observed experimentally.