文章基本信息

标题：Electronic Structure And Transport Properties OF Ba4LaGe3SbSe13 Semiconductor
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作者：Saleem Ayaz Khan ; Wilayat Khan ; Sikander Azam 等
期刊名称：International Journal of Innovative Research in Science, Engineering and Technology
印刷版ISSN：2347-6710
电子版ISSN：2319-8753
出版年度：2014
卷号：3
期号：2
页码：9626
出版社：S&S Publications
摘要：Full potential linear augmented plane wave based on density functional theory were applied for calculating the density ofstates, valence electron charge density and transport properties of Ba4LaGe3SbSe13. The exchange correlation potential was solvedby Engel Vosko generalized gradient approximation. The calculated total density of states clarified that Ba4LaGe3SbSe13 acquiresmall band gap (1.60 eV). The calculated partial density of states show the role of orbital’s that forming the electronic bands. Theevaluation of electronic charge density plot established the mixed ionic-covalent nature of the bonds. Both Se‒Sb and Se‒Ge arestrong 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 ofelectrical conductivity, Seebeck coefficient, thermal conductivity and power factor were calculated discussed in details withintemperature range between 100 K and 800 K. The power factor of Ba4LaGe3SbSe13 exposed that it is potential candidate forthermoelectric technological applications around 400 K. The second order dielectric tensor components (xx, yy and zz) of transportproperties (conductivity, Seebeck coefficient, thermal conductivity and power factor) show considerable anisotropy.
关键词：Semiconductor; Electronic structure; Electronic charge density; Transport properties