GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films
In this work, we have evaluated the quasiparticle energies of ternary tetradymite Bi2Te2Se and Bi2Te2S using first-principles calculation within the G 0 W 0 methods. We have also performed a broad convergence tests in order to investigate the quasiparticle corrections to the structural parameters an...
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| Format: | Conference or Workshop Item |
| Language: | English |
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AIP Publishing LLC
2014
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| Online Access: | http://psasir.upm.edu.my/id/eprint/37817/ http://psasir.upm.edu.my/id/eprint/37817/1/GW%20quasiparticle%20energy%20study%20of%20ternary%20tetradymite%20Bi2Te2Se%20and%20Bi2Te2S%20thin%20films.pdf |
| _version_ | 1848848708125327360 |
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| author | Shuaibu, Alhassan Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Rifki |
| author_facet | Shuaibu, Alhassan Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Rifki |
| author_sort | Shuaibu, Alhassan |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | In this work, we have evaluated the quasiparticle energies of ternary tetradymite Bi2Te2Se and Bi2Te2S using first-principles calculation within the G 0 W 0 methods. We have also performed a broad convergence tests in order to investigate the quasiparticle corrections to the structural parameters and to the semi core d electrons in both of the compounds. For each case, we have calculated the many-body corrections within a one-shot GW method of the compounds. Our results have shown that for Bi2Te2Se the GW corrections increase the band gap to almost 10%, and for specific atomic positions, the band structure shows a close value to the experimental one. For Bi2Te2S, despite increase in the band gap due to the GW corrections, possibility of bulk resistivity that can be significant for photovoltaic applications was observed. |
| first_indexed | 2025-11-15T09:38:47Z |
| format | Conference or Workshop Item |
| id | upm-37817 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T09:38:47Z |
| publishDate | 2014 |
| publisher | AIP Publishing LLC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-378172017-09-14T01:41:16Z http://psasir.upm.edu.my/id/eprint/37817/ GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films Shuaibu, Alhassan Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Rifki In this work, we have evaluated the quasiparticle energies of ternary tetradymite Bi2Te2Se and Bi2Te2S using first-principles calculation within the G 0 W 0 methods. We have also performed a broad convergence tests in order to investigate the quasiparticle corrections to the structural parameters and to the semi core d electrons in both of the compounds. For each case, we have calculated the many-body corrections within a one-shot GW method of the compounds. Our results have shown that for Bi2Te2Se the GW corrections increase the band gap to almost 10%, and for specific atomic positions, the band structure shows a close value to the experimental one. For Bi2Te2S, despite increase in the band gap due to the GW corrections, possibility of bulk resistivity that can be significant for photovoltaic applications was observed. AIP Publishing LLC 2014 Conference or Workshop Item PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/37817/1/GW%20quasiparticle%20energy%20study%20of%20ternary%20tetradymite%20Bi2Te2Se%20and%20Bi2Te2S%20thin%20films.pdf Shuaibu, Alhassan and Rahman, Md. Mahmudur and Zainuddin, Hishamuddin and Talib, Zainal Abidin and Muhida, Rifki (2014) GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films. In: National Physics Conference 2014 (PERFIK 2014), 18-19 Nov. 2014, Kuala Lumpur, Malaysia. . http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4915200 10.1063/1.4915200 |
| spellingShingle | Shuaibu, Alhassan Rahman, Md. Mahmudur Zainuddin, Hishamuddin Talib, Zainal Abidin Muhida, Rifki GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films |
| title | GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films |
| title_full | GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films |
| title_fullStr | GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films |
| title_full_unstemmed | GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films |
| title_short | GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films |
| title_sort | gw quasiparticle energy study of ternary tetradymite bi2te2se and bi2te2s thin films |
| url | http://psasir.upm.edu.my/id/eprint/37817/ http://psasir.upm.edu.my/id/eprint/37817/ http://psasir.upm.edu.my/id/eprint/37817/ http://psasir.upm.edu.my/id/eprint/37817/1/GW%20quasiparticle%20energy%20study%20of%20ternary%20tetradymite%20Bi2Te2Se%20and%20Bi2Te2S%20thin%20films.pdf |