Structural, optoelectronic, mechanical and thermoelectric properties of ZrO2 via band engineering with Nb doping

The study investigates the structural, mechanical, optoelectronic, and thermoelectric properties of pure and doped ZrO2 using WIEN2k. The goal is to evaluate their potential contribution to future thermoelectric and photovoltaic systems. Thermodynamic stability is confirmed through molecular dynamic simulations, while mechanical stability is confirmed through mechanical features. The electronic characteristics are determined using the GGA-PBE functional. For pristine, 25 % doped, and 50 % doped ZrO₂, the measured band gaps were 3.10, 2.92, and 2.73eV, respectively. Significant absorption and conductivity are found in the examined optical properties, together with decreased reflectance and optical loss, which points to a lower rate of electron-hole pair recombination. At lower temperatures, the thermoelectric properties show a noteworthy ZT. As a result, these materials may efficiently transform thermal energy into useful electrical power and offer a considerable potential for optoelectronic technology.