Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba2Tl2CuO6 single crystal from DFT approach

• DFT calculation, for density of state at Fermi level confirm the superconducting behavior of Ba2Tl2CuO6.
• Colors of the Fermi surface show speed of electrons and strength of superconductor.
• Electronic charge density was obtained which illuminate bonding nature.
• The calculated uniaxial anisotropy is 0.7913, indicating the strong anisotropy.
• Seebeck coefficient and thermal conductivity were calculated and discussed.

First principle calculation was performed for the electronic structure, electronic charge density, Fermi surface, optical and thermoelectric properties of Ba2Tl2CuO6 compound. From the electronic band structure the two overlapping bands and the density of state at Fermi level (29.2 states/Ryd-cell) confirms the superconducting behavior. Colors of the Fermi surface elucidate speed of electrons and strength of the superconductivity as well. The bonding nature was investigated using the calculated charge density contour plot, it shows mixed ionic-covalent nature of Cu3O and Tl3O while Ba3O shows dominant ionic nature with small covalency. The optical properties were calculated and discussed in details. The calculated uniaxial anisotropy value (0.7913) clarifies a considerable anisotropy between two dominant tensor components of dielectric function. Moreover the evaluation of Seebeck coefficient and thermal conductivity conform that the compound is much suitable for thermoelectric applications.