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：9579
出版社：S&S Publications
摘要：The electronic structure, electronic charge density and optical properties of the organic –inorganic hybridsemiconductor C2H6NTeZn are premeditated by employing the full-potential density-functional technique. The band structureof our optimize crystal indicate semiconductor nature. For understanding the nature of chemical bonding in the investigatedmaterial, we calculate the electronic charge density in (110) and (010) crystallographic planes. From the analysis density ofstates, we emphasize that in the partial density of states, the valence band maximum is contributed strongly from the Zn-dstate and a minor contribution from the hybridization of N-s and C-s states. The conduction band minimum is mainly formedfrom the Zn-s orbital while on the other hand small contribution from Te-p and Te-s states. Further more, we also havecalculated the optical properties, to get a physical basis for latent application in optoelectronic devices.
关键词：Band structure; Density of states; electronic charge density; Optical properties DFT
