Band Gap Tuning Of ZnO1-3xN2xFx Alloys: A First Principles Study
IR@NPL: CSIR-National Physical Laboratory, New Delhi
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| Title |
Band Gap Tuning Of ZnO1-3xN2xFx Alloys: A First Principles Study
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| Creator |
Kumar, S.
Sharma, Durgesh Kumar Auluck, S. |
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| Subject |
Physics
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| Description |
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).
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| Publisher |
Elsevier
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| Date |
2017
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://npl.csircentral.net/2625/1/Band%20Gap%20Tuning.pdf
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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| Relation |
http://npl.csircentral.net/2625/
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