First principle investigation of the structural, optoelectronic, mechanical and thermoelectric performance of Nb-Ti co-doped ZrO2

Abstract

This study investigates the structural, optoelectronic, mechanical, and thermoelectric properties of ZrO₂ co-doped with Nb and Ti using density functional theory (DFT) with the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the Wien2k code. First-principles calculations confirmed the thermal and structural stability of the doped systems, revealing a narrowing of the electronic band gap induced by Nb-Ti co-doping. Optical analysis demonstrated strong light absorption across the visible and ultraviolet spectral regions, underscoring the material's potential for optoelectronic applications. Elastic constants and mechanical parameters validated the mechanical stability and ductile behavior of the doped ZrO₂. Furthermore, thermoelectric evaluation revealed enhanced electrical conductivity and power factor in the co-doped systems compared to pristine ZrO₂, suggesting their suitability for energy-efficient cooling devices and waste-heat recovery systems. The findings highlight the synergistic role of Nb-Ti co-doping in tailoring ZrO₂’s multifunctional properties, positioning it as a cost-effective candidate for next-generation energy conversion technologies.