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...

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Main Authors: Alhassan, Shuaibu, Rahman, Md. Mahmudur, Zainuddin, Hishamuddin, Talib, Zainal Abidin, Muhida, Riza, Setiyanto , Henry
Format: Article
Published: National Institute of Research and Development of Materials Physics 2015
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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
collection UPM
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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spelling upm.eprints-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
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