నైరూప్య

Electronic Structure, Electronic Charge Density and Optical Properties of Organic ?Inorganic Hybrid Semiconductor C2H6NTeZn

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

The electronic structure, electronic charge density and optical properties of the organic –inorganic hybrid semiconductor C2H6NTeZn are premeditated by employing the full-potential density-functional technique. The band structure of our optimize crystal indicate semiconductor nature. For understanding the nature of chemical bonding in the investigated material, we calculate the electronic charge density in (110) and (010) crystallographic planes. From the analysis density of states, we emphasize that in the partial density of states, the valence band maximum is contributed strongly from the Zn-d state and a minor contribution from the hybridization of N-s and C-s states. The conduction band minimum is mainly formed from the Zn-s orbital while on the other hand small contribution from Te-p and Te-s states. Further more, we also have calculated the optical properties, to get a physical basis for latent application in optoelectronic devices.