Enhanced optical and thermoelectric properties of ZnO by tin and fluorine codoping: First-principles DFT calculations

Abstract

Ab initio density functional calculations of the structural, optoelectronic, thermoelectric and thermodynamic properties of ZnO codoped with tin and fluorine with possible application as Transparent Conductive Oxides (TCO’s), are reported in this work. This study shows that incorporation of Sn and F into the ZnO matrix converts it to a degenerate semiconductor. The calculated optical absorption coefficients show that the four compounds ZnO, Sn:ZnO, F:ZnO and Sn:F:ZnO have transparent properties in the visible range. At 900[Formula: see text]K, the Seebeck coefficient of Sn:F:ZnO is greatly improved with respect to the undoped ZnO. A maximum electrical conductivity value of [Formula: see text]S cm[Formula: see text]s[Formula: see text] is predicted for Sn-doped ZnO. ZT increases with temperature to a maximum value of 0.13 at 900[Formula: see text]K for tin and fluorine codoped ZnO.