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Abstract In this paper, we investigate the electronic structure, optical and thermoelectric properties of the SrTiO 3 (STO) at a variant pressure from 0 to 120 GPa. The thermodynamic and structural stability has been confirmed by the enthalpy of formation and tolerance factor. The implementation of pressure has been found to shift the indirect bandgap to direct bandgap at 107 GPa to tune the optical and thermoelectric properties. The optical behavior of STO has been discussed by the dielectric constant and refraction of light in the visible and ultraviolet region. Furthermore, the thermoelectric behavior has been explored by investigating the electrical conductivity, thermal conductivity, See-beck coefficient and power factor. The thermal efficiency has been elaborated from the figure of merit, which shows the studied materials are highly valuable for energy device applications. [ABSTRACT FROM AUTHOR]

In this paper, the structural, elastic, electronic and optical properties of double-perovskite halides Rb 2 CuBiX 6 are studied using first-principles calculations based on density functional theory. The results show that Rb 2 CuBiX 6 (X = Br, Cl) have thermodynamic and mechanical stability according to the tolerance factor, binding energy, formation energy and Born-Huang stability criterion. The B/G value and Poisson's ratio indicate that Rb 2 CuBiX 6 is a flexible material. Rb 2 CuBiBr 6 and Rb 2 CuBiCl 6 are indirect bandgap semiconductors with bandgap values of 1.11 eV and 1.43 eV, respectively. In addition, the effective masses of electrons of Rb 2 CuBiX 6 are much smaller than that of other perovskite compounds, indicating that they have better carrier mobility. In the visible light range, Rb 2 CuBiX 6 has good dielectric properties and excellent light absorption properties. Therefore, Rb 2 CuBiX 6 has great potential in photovoltaic application due to their suitable bandgap values and excellent optical properties. • The bandgap values of Rb 2 CuBiX 6 (X = Br, Cl) are very suitable for photosensitive materials of solar cells. • The Rb 2 CuBiX 6 can be a potential candidate for excellent light absorbing material. • Rb 2 CuBiX 6 is the structural and thermodynamic stabilities. [ABSTRACT FROM AUTHOR]