Structural, electronic and optical properties of Sn1−xSbxO2

The goal of this paper is to undertake a detailed first principle calculation of the structural, electronic and optical properties of Sn1−xSbxO2. The results show that the stability of Sn1−xSbxO2 in the full range of Sb content points to the probability of a continuous solid solution, where the increasing Sb content leads to volume expansion with different variation trends in the lattice constants. The increase of Sb concentration in the semiconductor–metal–semimetal transition occurs in consonance with the corresponding changes in its structural, electronic and optical properties. Two competing mechanisms play essential roles in this transition, namely; the many body effect and the atom disorder. Our calculations concur with previous X-ray diffraction, sheet resistance, resistivity and optical parameters detections. The studies present a practical way of tailoring the physical behaviors of Sn1−xSbxO2 through the alloying technique.