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ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR

Abstract

Full potential linear augmented plane wave based on density functional theory were applied for calculating the density of states, valence electron charge density and transport properties of Ba4LaGe3SbSe13. The exchange correlation potential was solved by Engel Vosko generalized gradient approximation. The calculated total density of states clarified that Ba4LaGe3SbSe13 acquire small band gap (1.60 eV). The calculated partial density of states show the role of orbital’s that forming the electronic bands. The evaluation of electronic charge density plot established the mixed ionic-covalent nature of the bonds. Both Se‒Sb and Se‒Ge are strong covalent bonds having 8.8 % and 10 % ionicity while the ionic behavior of Se‒La and Se‒Ba increase to 31.8 % and 37.3%. In additional the transport properties were calculated using the Boltzmann transport theory. The average tensor components of electrical conductivity, Seebeck coefficient, thermal conductivity and power factor were calculated discussed in details within temperature range between 100 K and 800 K. The power factor of Ba4LaGe3SbSe13 exposed that it is potential candidate for thermoelectric technological applications around 400 K. The second order dielectric tensor components (xx, yy and zz) of transport properties (conductivity, Seebeck coefficient, thermal conductivity and power factor) show considerable anisotropy.

Saleem Ayaz Khan, Wilayat Khan, Sikander Azam, A. H. Reshak

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