Structural phase transition and opto-electronic properties of NaZnAs
In this study, we predict the structural phase transitions as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound. Calculations employ the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme. The exchange-correlation pote...
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my.utm.561812017-09-17T00:46:08Z http://eprints.utm.my/id/eprint/56181/ Structural phase transition and opto-electronic properties of NaZnAs Djied, A. Seddik, T. Merabiha, O. Murtaza, Ghulam M. Khenata, Rabah Ahmed, Rashid Omran, Saad QC Physics In this study, we predict the structural phase transitions as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound. Calculations employ the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme. The exchange-correlation potential is treated within the generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). In addition, Tran and Blaha (TB) modified Becke-Johnson (mBJ) potential is also used to obtain more accurate optoelectronic properties. Geometry optimization is performed to obtain reliable total energies and other structural parameters for each NaZnAs phase. In our study, the sequence of the structural phase transition on compression is Cu2Sb-type ? ß ? a phase. NaZnAs is a direct (G-G) band gap semiconductor for all the structural phases. However, compared to PBE-GGA, the mBJ approximation reproduces better fundamental band gaps. Moreover, for insight into its potential for photovoltaic applications, different optical parameters are studied. Elsevier BV 2015-02-15 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/56181/1/ADjied2015_StructuralPhaseTransitionandOptoElectronicProperties.pdf Djied, A. and Seddik, T. and Merabiha, O. and Murtaza, Ghulam M. and Khenata, Rabah and Ahmed, Rashid and Omran, Saad (2015) Structural phase transition and opto-electronic properties of NaZnAs. Journal of Alloys and Compounds, 622 . pp. 812-818. ISSN 0925-8388 http://dx.doi.org/10.1016/j.jallcom.2014.10.173 DOI:10.1016/j.jallcom.2014.10.173 |
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In this study, we predict the structural phase transitions as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound. Calculations employ the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme. The exchange-correlation potential is treated within the generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). In addition, Tran and Blaha (TB) modified Becke-Johnson (mBJ) potential is also used to obtain more accurate optoelectronic properties. Geometry optimization is performed to obtain reliable total energies and other structural parameters for each NaZnAs phase. In our study, the sequence of the structural phase transition on compression is Cu2Sb-type ? ß ? a phase. NaZnAs is a direct (G-G) band gap semiconductor for all the structural phases. However, compared to PBE-GGA, the mBJ approximation reproduces better fundamental band gaps. Moreover, for insight into its potential for photovoltaic applications, different optical parameters are studied. |
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Article |
author |
Djied, A. Seddik, T. Merabiha, O. Murtaza, Ghulam M. Khenata, Rabah Ahmed, Rashid Omran, Saad |
author_facet |
Djied, A. Seddik, T. Merabiha, O. Murtaza, Ghulam M. Khenata, Rabah Ahmed, Rashid Omran, Saad |
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Djied, A. |
title |
Structural phase transition and opto-electronic properties of NaZnAs |
title_short |
Structural phase transition and opto-electronic properties of NaZnAs |
title_full |
Structural phase transition and opto-electronic properties of NaZnAs |
title_fullStr |
Structural phase transition and opto-electronic properties of NaZnAs |
title_full_unstemmed |
Structural phase transition and opto-electronic properties of NaZnAs |
title_sort |
structural phase transition and opto-electronic properties of naznas |
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Elsevier BV |
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2015 |
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http://eprints.utm.my/id/eprint/56181/1/ADjied2015_StructuralPhaseTransitionandOptoElectronicProperties.pdf http://eprints.utm.my/id/eprint/56181/ http://dx.doi.org/10.1016/j.jallcom.2014.10.173 |
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