Kumar, S. and Sharma, Durgesh Kumar and Auluck, S. (2017) Band Gap Tuning Of ZnO1-3xN2xFx Alloys: A First Principles Study. Materials Today: Proceedings , 4 (4). 5700-5705 . ISSN 2214-7853

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Abstract

We have performed the state-of-the-art calculations within the framework of density functional theory (DFT) for N and F co-doped ZnO with the aim to tune the energy band gap that may be useful for opto-electronic devices. The hybrid functional have been adapted to explore the properties of pristine and N, F co-doped ZnO. By configurational ensembles and statistical mechanics, we are presenting site disorder solid. The estimated probability for N and F co-doped ZnO decreases with increase of temperature indicates disorderness in considered system. We obtain impurity band above the valence band maxima (VBM) at Gamma-point that mainly derived by N-2p orbitals. The absorption coefficient (alpha) has been calculated, shows red shift with increasing concentration (x).

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/s Elsevier.
Subjects:	Physics
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	24 Aug 2018 07:30
Last Modified:	24 Aug 2018 07:30
URI:	http://npl.csircentral.net/id/eprint/2625

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