Abstract
In the present work, the electrical, supercapacitance, and thermoelectric properties of BaTiO3 semiconductor perovskite and its alloy with F atoms (in replacement of one of the O atoms) have been investigated using density functional theory and implementing general gradient approximation by considering Hubbard’s potential (U). The electronic density of state results for the BaTiO3 exhibit energy band gaps of 1.833 and 2.143 eV without and with considering U, respectively. Moreover, by implementing the F atom and because of the existence of Ti atoms in the compound the ferromagnetic property appeared in the alloy compound with the total magnetization of 0.97 Bohr mag/cell. The halfmetallic behavior emerged in the alloy compound by using GGA+U and the spin down showed an energy band gap of 3.32 eV while the spin up exhibited metallic properties. Furthermore, the most significant peak of the areal quantum capacitance was 871.71 μF/cm2 for BaTiO3 by the GGA method, and by considering U it was 765.78 μF/cm2. In addition, the most prominent peak of thermoelectric power factor per relaxation time at room temperature belonged to BaTiO3 with a value of 42.05 × 1016μW m−1 s−1 K−2 with considering U, and without considering U, it was 34.7 × 1016μW m−1 s−1 K−2.
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