An Ab Initio Analysis of Structural, optical, Electronic, and Thermal Properties of Cubic SrSnO3 using Wein2k

Abstract

This paper investigated the structural, optical, electronic and thermal characteristics of SrSnO3 perovskites that were calculated using the density functional theory. Software called WEIN2K is used to perform the calculation. According to our calculations, the band gap energy of the SrSnO3 is roughly 4.00 eV and it adopts a distorted cubic shape in the space group Pm3-m. The band structure and partial density of state reflects the major contribution of O 2p in the valence band while 5s orbital from Sn in the conduction band. The electron density plot significantly shows the contribution different clusters SrO12 and SnO6 that plays crucial role in electronic and optical properties. The creation of covalent bonds between the atoms of Sn and O as well as the ionic interaction between the atoms of Sr and O are both demonstrated by the electron density graphs and SCF calculation. The refractive index and extinction coefficient directly correlated with the real and imaginary part of complex dielectric function. Real part of dielectric function shows higher values at two major point of energy 3.54 eV and 9.78 eV associated with the absorption and optical activity of SrSnO3. Negative part of imaginary dielectric function part suggests metallic behavior also supported by -grep lapw method. Thermoelectric and thermal conductivity properties suggest the power factor need to be improved for the device application.