First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole

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 (Γ → A0)band gap. The total valance charge density (409) in 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 ε2 (ω), ε1 (ω), n(ω), I(ω), and R (ω) 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