Effect of <i>Ti</i> Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO₂: A Systematic DFT Approach

Abstract In this work, the density functional theory (DFT) calculations in wien2k code to investigate the effect of (Titanium) Ti doping (25% and 50%) in ZrO 2 is utilized. The negative values of the E f, i.e., −2.14, −3.42 and −2.31 as well as energy versus volume curves show the stability of pure, 25% and 50% doped ZrO 2 . From band structure and density of states results it is confirmed that upon doping Ti, the band gap of ZrO 2 become direct from indirect and reduces from 3.10 eV to 1.26(25% doped)/1.16(50% doped). The optical investigations reveal that incorporation of Ti improved the optical properties significantly, which show the significance of these materials for optoelectronic device applications. The thermoelectric properties are investigated using the Boltzmann transport theory. The Seebeck coefficient, electronic conductivity, thermal conductivity, power factor and figure of merit is calculated. The obtained results show that the under study compounds are best candidates for different thermoelectric applications.