Dissemin is shutting down on January 1st, 2025

Links

Tools

Export citation

Search in Google Scholar

First Principle Study of Electronic Structure, Chemical Bonding and Optical Properties of 5-azido-1H-tetrazole

Journal article published in 2013 by Saleem Ayaz Khan, A. H. Reshak ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Question mark in circle
Preprint: policy unknown
Question mark in circle
Postprint: policy unknown
Question mark in circle
Published version: policy unknown

Abstract

First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of 5-azido-1H-tetrazole. The calculated band structure shows that the compound is a semiconductor having indirect   0 A   band gap. The total valance charge density in   9 0 4 plane shows the covalent nature of the bonds in 5-azido-1H-tetrazole molecule. The compound 5-azido-1H-tetrazole contains four homodimers. In each homodimer the molecules held together by hydrogen bond of about 1.74 Å. The calculated bond length, angles and torsion angles of 5-azido-1H-tetrazole show close agreement with experimental results. The average value of real and imaginary part of dielectric function was calculated. The three principal tensor components of) (2   ,) (1   ,) ( n ,) ( I and) ( R were investigated. The calculated band gap's values and optical properties show that the investigated compound is suitable for optoelectronic devices in far-ultraviolet (UV-C) region.