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

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 (Г → A0) band gap. The total valance ch...

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Principais autores: Saleem Ayaz Khan, A.H. Reshak
Format: Artigo
Sprog:Inglês
Udgivet: Elsevier 2013-07-01
Serier:International Journal of Electrochemical Science
Fag:
Electronic structure
Chemical bonding
Optical properties
5-azido-1H-tetrazole
Online adgang:http://www.sciencedirect.com/science/article/pii/S1452398123129865
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