The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe
We communicate theoretical results of the structural, electronic, and optical properties of ZnOxTe1-x (0≤x≤1) in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural p...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2016/8160169 |
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| author | Imad Khan Sajid Khan Javid Iqbal H. A. Rahnamaye Aliabad Zahid Ali Iftikhar Ahmad |
| author_facet | Imad Khan Sajid Khan Javid Iqbal H. A. Rahnamaye Aliabad Zahid Ali Iftikhar Ahmad |
| author_sort | Imad Khan |
| collection | DOAJ |
| description | We communicate theoretical results of the structural, electronic, and optical properties of ZnOxTe1-x (0≤x≤1) in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural properties are calculated with simple GGA (PBEsol), while the electronic and optical properties are calculated using mBJ-GGA. The mBJ-GGA is used to properly treat the active d-orbital in their valence shell. The ZnOTe alloy is highly lattice mismatched and consequently the lattice constants and bulk moduli largely deviate from the linear behavior. The calculated bandgaps are in agreement with the experimentally measured values, where the nature of bandgaps is direct for the whole range of x except at x=0.25. We also calculate the bandgap bowing parameter from our accurate bandgaps and resolve the existing controversy in this parameter. |
| format | Article |
| id | doaj-art-399f3bb2c50a49fbb874897d4b2be913 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-399f3bb2c50a49fbb874897d4b2be9132025-02-03T05:44:11ZengWileyJournal of Chemistry2090-90632090-90712016-01-01201610.1155/2016/81601698160169The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTeImad Khan0Sajid Khan1Javid Iqbal2H. A. Rahnamaye Aliabad3Zahid Ali4Iftikhar Ahmad5Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara 23020, PakistanCenter for Computational Materials Science, Department of Physics, University of Malakand, Chakdara 23020, PakistanDepartment of Physics, Allama Iqbal Open University, Islamabad 44000, PakistanDepartment of Physics, Hakim Sabzevari University, Sabzevar 96814, IranCenter for Computational Materials Science, Department of Physics, University of Malakand, Chakdara 23020, PakistanCenter for Computational Materials Science, Department of Physics, University of Malakand, Chakdara 23020, PakistanWe communicate theoretical results of the structural, electronic, and optical properties of ZnOxTe1-x (0≤x≤1) in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural properties are calculated with simple GGA (PBEsol), while the electronic and optical properties are calculated using mBJ-GGA. The mBJ-GGA is used to properly treat the active d-orbital in their valence shell. The ZnOTe alloy is highly lattice mismatched and consequently the lattice constants and bulk moduli largely deviate from the linear behavior. The calculated bandgaps are in agreement with the experimentally measured values, where the nature of bandgaps is direct for the whole range of x except at x=0.25. We also calculate the bandgap bowing parameter from our accurate bandgaps and resolve the existing controversy in this parameter.http://dx.doi.org/10.1155/2016/8160169 |
| spellingShingle | Imad Khan Sajid Khan Javid Iqbal H. A. Rahnamaye Aliabad Zahid Ali Iftikhar Ahmad The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe Journal of Chemistry |
| title | The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe |
| title_full | The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe |
| title_fullStr | The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe |
| title_full_unstemmed | The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe |
| title_short | The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe |
| title_sort | influence of oxygen substitution on the optoelectronic properties of znte |
| url | http://dx.doi.org/10.1155/2016/8160169 |
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