Electronic Structure and Optical Properties of Antimony-Doped SnO₂ from First-Principle Study

A first-principles study has been performed to calculate the electronic and optical properties of the Sb_xSn_1−xO system. The simulations are based upon the method of generalized gradient approximations with the Perdew—Burke—Ernzerhof form in the framework of density functional theory. The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration. The increasing Sb concentration induces the band gap narrowing. Optical transition has shifted to the low energy range with increasing Sb concentration. Other important optical constants such as the dielectric function, reflectivity, refractive index, and electron energy loss function for Sb-doped SnO₂ are discussed. The optical absorption edge of SnO₂ doped with Sb also shows a redshift.