Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculations
The structural, electronic and optical properties of graphene-like ZnX (X=O, S, Se and Te) are investigated in the framework of the density functional theory. Calculating strain energy exhibits that all compound has an asymmetric behavior with respect to applied biaxial strain. The electronic result...
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| Format: | Article |
| Language: | English |
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Iranian Chemical Science and Technologies Association
2019-04-01
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| Series: | Chemical Review and Letters |
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| Online Access: | http://www.chemrevlett.com/article_92005_78795006bdc6edefdeccb6183f43bc86.pdf |
| _version_ | 1818413315125149696 |
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| author | Fariborz Parandin Jaafar Jalilian Javad Jalilian |
| author_facet | Fariborz Parandin Jaafar Jalilian Javad Jalilian |
| author_sort | Fariborz Parandin |
| collection | DOAJ |
| description | The structural, electronic and optical properties of graphene-like ZnX (X=O, S, Se and Te) are investigated in the framework of the density functional theory. Calculating strain energy exhibits that all compound has an asymmetric behavior with respect to applied biaxial strain. The electronic results indicate that the electronic properties of the considered layered compounds such as energy gap and gap direction can be tuned using exerting biaxial in-plane compressive and tensile strains. It has been shown that both compressive and tensile strains decrease the energy gap of ZnO monolayer. However, for the other compounds, ZnS, ZnSe and ZnTe, the energy gap increases by applying compressive strain while it decreases under tensile strains, respectively. The band gap direction changes by imposing different types strains. The optical results exhibit red shift and blue shift in the optical absorption spectrum for ZnO and ZnS monolayers by exerting tensile and compressive strains, respectively. Our obtained results suggest that these wide gap semiconductors can be good candidate for optoelectronic nano-base device. |
| first_indexed | 2024-12-14T11:01:15Z |
| format | Article |
| id | doaj.art-265844222fc64268a0b6f32ef1f62199 |
| institution | Directory Open Access Journal |
| issn | 2676-7279 2645-4947 |
| language | English |
| last_indexed | 2024-12-14T11:01:15Z |
| publishDate | 2019-04-01 |
| publisher | Iranian Chemical Science and Technologies Association |
| record_format | Article |
| series | Chemical Review and Letters |
| spelling | doaj.art-265844222fc64268a0b6f32ef1f621992022-12-21T23:04:42ZengIranian Chemical Science and Technologies AssociationChemical Review and Letters2676-72792645-49472019-04-0122768310.22034/crl.2019.195774.101992005Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculationsFariborz Parandin0Jaafar Jalilian1Javad Jalilian2Department of Electrical Engineering, Kermanshah Branch, Islamic Azad University, Kermanshah, IranDepartment of Physics, College of Sciences, Yasouj University, Yasouj, IranDepartment of Electrical Engineering, Kermanshah Branch, Islamic Azad University, Kermanshah, IranThe structural, electronic and optical properties of graphene-like ZnX (X=O, S, Se and Te) are investigated in the framework of the density functional theory. Calculating strain energy exhibits that all compound has an asymmetric behavior with respect to applied biaxial strain. The electronic results indicate that the electronic properties of the considered layered compounds such as energy gap and gap direction can be tuned using exerting biaxial in-plane compressive and tensile strains. It has been shown that both compressive and tensile strains decrease the energy gap of ZnO monolayer. However, for the other compounds, ZnS, ZnSe and ZnTe, the energy gap increases by applying compressive strain while it decreases under tensile strains, respectively. The band gap direction changes by imposing different types strains. The optical results exhibit red shift and blue shift in the optical absorption spectrum for ZnO and ZnS monolayers by exerting tensile and compressive strains, respectively. Our obtained results suggest that these wide gap semiconductors can be good candidate for optoelectronic nano-base device.http://www.chemrevlett.com/article_92005_78795006bdc6edefdeccb6183f43bc86.pdfgap engineeringmetal chalcogenideoptical absorptiondensity functional theory |
| spellingShingle | Fariborz Parandin Jaafar Jalilian Javad Jalilian Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculations Chemical Review and Letters gap engineering metal chalcogenide optical absorption density functional theory |
| title | Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculations |
| title_full | Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculations |
| title_fullStr | Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculations |
| title_full_unstemmed | Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculations |
| title_short | Tuning of electronic and optical properties in ZnX (X=O, S, Se and Te) monolayer: Hybrid functional calculations |
| title_sort | tuning of electronic and optical properties in znx x o s se and te monolayer hybrid functional calculations |
| topic | gap engineering metal chalcogenide optical absorption density functional theory |
| url | http://www.chemrevlett.com/article_92005_78795006bdc6edefdeccb6183f43bc86.pdf |
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