Effect of doping titanium ions on semi‐conducting behavior, photovoltaic, and thermoelectric perovskite‐type oxides VSc 1−x Ti x O 3 : Ab‐inito study

Doping titanium's ions on perovskite-type oxides as VTixSc1−xO3; changes the semi-conducting behavior as well as magnetic, optical, and thermoelectric properties of VScO3 pervoskites. Doping titanium ions with different concentrations (x = 0.25, 0.5, 0.75, and 1) is investigated through the density functional theory (DFT) by the full potential linearized augmented plane wave (FP-LAPW) technique using GGA-mBJ potentials. All doped structures show semiconductor behavior in spin down channel, while the original structure VScO3 shows the same behavior in spin up channel. The values of energy band gap changes according the doped ions concentration Ti. The total spin magnetic moment increases as the concentration of Ti increases; the optical properties show a remarkable change during doping processes. The requirements for elastic-stability of crystal lattices are applied. All studied structures are mechanically stable, high value of the temperature of melting (Tm), and Debye temperature for VSc1−xTixO3 compounds is higher than 400°K, besides the high values of Young's modulus and bulk modulus all are implying the hardness of the perovskite. Calculated energy band structure by WIEN2k is utilized to calculate the transport coefficients by using the semi-classical Boltzmann transport theory depends on the constant relaxation time (τ) employed in the BoltzTraP package. Thermoelectric properties for all compounds are calculated and indicated that these compounds may be used in thermoelectric applications.