Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator
In this paper, ternary mixed chalcogenide Bi2Te2S has been investigated using first principle within the density functional theory (DFT) calculation as well as many body perturbation theory within the GW quasiparticle approximations. For the DFT calculation, we have used generalize gradient approxim...
| Main Authors: | , , , , , |
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| Format: | Article |
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National Institute of Research and Development of Materials Physics
2015
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| Online Access: | http://psasir.upm.edu.my/id/eprint/35141/ |
| _version_ | 1848847971812114432 |
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| author | Alhassan, Shuaibu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Riza Setiyanto , Henry |
| author_facet | Alhassan, Shuaibu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Riza Setiyanto , Henry |
| author_sort | Alhassan, Shuaibu |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | In this paper, ternary mixed chalcogenide Bi2Te2S has been investigated using first principle within the density functional theory (DFT) calculation as well as many body perturbation theory within the GW quasiparticle approximations. For the DFT calculation, we have used generalize gradient approximations (GGA) as exchange correlation function and found that, Bi2Te2S has a narrow band gap with a band gap of about 0.058eV, while or the GW calculation, we have evaluated both the quarsi bands structure, and absorption spectrum using random phase approximation (RPA). From the results we have observed that the GW corrections to the DFT-Kohn-Sham eigenvalues increase the fundamental band gap to 0.099 eV showing the effect of electron-phonon coupling present in the structure of Bi2Te2S, while, for the absorption spectrum, it exhibits a close value in agreement with the theoretical results of similar compounds reported by (Anjan A. Reijnders, et. al 2014).
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| first_indexed | 2025-11-15T09:27:05Z |
| format | Article |
| id | upm-35141 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T09:27:05Z |
| publishDate | 2015 |
| publisher | National Institute of Research and Development of Materials Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-351412015-12-30T11:14:39Z http://psasir.upm.edu.my/id/eprint/35141/ Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator Alhassan, Shuaibu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Riza Setiyanto , Henry In this paper, ternary mixed chalcogenide Bi2Te2S has been investigated using first principle within the density functional theory (DFT) calculation as well as many body perturbation theory within the GW quasiparticle approximations. For the DFT calculation, we have used generalize gradient approximations (GGA) as exchange correlation function and found that, Bi2Te2S has a narrow band gap with a band gap of about 0.058eV, while or the GW calculation, we have evaluated both the quarsi bands structure, and absorption spectrum using random phase approximation (RPA). From the results we have observed that the GW corrections to the DFT-Kohn-Sham eigenvalues increase the fundamental band gap to 0.099 eV showing the effect of electron-phonon coupling present in the structure of Bi2Te2S, while, for the absorption spectrum, it exhibits a close value in agreement with the theoretical results of similar compounds reported by (Anjan A. Reijnders, et. al 2014). National Institute of Research and Development of Materials Physics 2015-02 Article NonPeerReviewed Alhassan, Shuaibu and Rahman, Md. Mahmudur and Zainuddin, Hishamuddin and Talib, Zainal Abidin and Muhida, Riza and Setiyanto , Henry (2015) Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator. Chalcogenide Letters, 12 (2). pp. 85-90. ISSN 1584-8663 http://www.chalcogen.ro/letters.html |
| spellingShingle | Alhassan, Shuaibu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Riza Setiyanto , Henry Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator |
| title | Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator |
| title_full | Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator |
| title_fullStr | Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator |
| title_full_unstemmed | Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator |
| title_short | Quasiparticle band structure study of ternary mixed chalcogenide Bi2Te2S as topological insulator |
| title_sort | quasiparticle band structure study of ternary mixed chalcogenide bi2te2s as topological insulator |
| url | http://psasir.upm.edu.my/id/eprint/35141/ http://psasir.upm.edu.my/id/eprint/35141/ |