Thermoelectric and optoelectronic properties of a heterocyclic isoxazolone nucleus compound

The density of states, electronic charge density distribution and the optical susceptibilities of 3-methyl-4-[3-(5-benzyloxy-1H-indole)methylene]-isoxazol-5(4H)-one (C20H16N2O3) single crystal have been investigated using density functional theory. The exchange-correlation potential was treated within local density approximation (LDA) and the generalized gradient approximation of Perdew–Burke and Ernzerhof (PBE-GGA). In addition, the Engel–Vosko generalized gradient approximation (EV-GGA) was also applied to improve the electronic structure calculations. From the calculated total and partial density of states we concluded that the valence band is dominate by p state of N and C atoms while the conduction band is dominate by p state of N, O and C atoms. We have calculated the optical properties, namely, the real and imaginary parts of the dielectric function, refractive index, extinction coefficient, reflectivity, and energy loss function for radiation up to 14.0 eV. We also calculated the thermoelectric properties of the investigated compound, in order to better understand the temperature dependent, thermal conductivity, the temperature dependence of the Seebeck coefficients and the electrical conductivity for this compound.