First-principles investigation of thermoelectric properties in sulfur-doped ZrO[formula omitted

Abstract

We have investigated the thermoelectric properties of sulfur doped ZrO2 using first-principles calculations combined with semi-classical Boltzmann transport theory. It is observed that the doping with sulfur at oxygen site decrease the band gap of ZrO2. For 15% sulfur doping, the band gap value reduces to 1.97 eV from 3.07eV of the undoped sample. The results also indicates the sulfur doped ZrO2 to have remarkable thermopower in the temperature region 400 k to 800 K. Though the value of Seebeck coefficient decreases from 1700 μV/K to 1150 μV/K with increase of sulfur doping, but the value of figure of merit (ZT) increases slightly. For the highest doped compound, we get the ZT value as 1.02 which is quite high as according to other reported thermoelectric compounds. These findings offer insight into creating applications with enhanced performance at both low and high temperatures in future thermoelectric devices.