Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound

Abstract

Using first‐principles density‐functional theory (DFT), this study thoroughly investigates the effects of biaxial and uniaxial tensile strains on the electronic, optical, and thermoelectric properties of the perovskite ScBiTe3. This latter compound is a semiconductor material, according to its electronic band structures, with an indirect bandgap value of 0.891 eV. Additionally, the bandgap of each structure exhibits a decreasing tendency under compressive strain and an increasing trend under tensile strain, and the bandgap changes from indirect to direct bandgap when the tensile strain is applied along the a and b directions. Due to their band properties, these materials have excellent absorption ability in the visible region, as evidenced by optical properties like dielectric functions, absorption coefficients, and electron loss functions. It is found that the highest value of the power factor (PF) is 4.1 × 1011 W−1K−2s−1 and the highest value of the figure of merit (ZT) is 0.84. Such values are obtained for the specific strain value of 10% strain along the “a” and “b” directions. This confirms that this material can be a potential candidate for thermoelectric device applications.