Abstract:
We have studied the structural stability, electronic structure, optical properties and thermoelectric properties of doped BaHfO(3) by full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure of BaHfO3 doped with Sr shows enhances the indirect band gaps of 3.53 eV, 3.58 eV. The charge density plots show strong ionic bonding in Ba-Hf, and ionic and covalent bonding between Hf and O. Calculations of the optical spectra, viz., the dielectric function, refractive index and extinction coefficient are performed for the energy range are calculated and analyzed. Thermoelectric properties of semi conducting are also reported first time. The doped BaHfO(3) is approximately wide band gap semiconductor with the large p-type Seebeck coefficient. The power factor of BaHfO3 is increased with Sr doping, decreases because of low electrical resistivity and thermal conductivity.
