GW quasiparticle energy study of ternary tetradymite Bi{sub 2}Te{sub 2}Se and Bi{sub 2}Te{sub 2}S thin films
- Department of Physics, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia)
- Institute for Mathematical Research, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia)
- Department of Physics, Surya College of Education (STKIP Surya), Gedung SURE, Jl. Scientia Boulevard Blok U/7, Gading Serpong, Tangerang 15810, Banten (Indonesia)
In this work, we have evaluated the quasiparticle energies of ternary tetradymite Bi{sub 2}Te{sub 2}Se and Bi{sub 2}Te{sub 2}S using first-principles calculation within the G{sub 0}W{sub 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 Bi{sub 2}Te{sub 2}Se 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 Bi{sub 2}Te{sub 2}S, despite increase in the band gap due to the GW corrections, possibility of bulk resistivity that can be significant for photovoltaic applications was observed.
- OSTI ID:
- 22391533
- Journal Information:
- AIP Conference Proceedings, Vol. 1657, Issue 1; Conference: PERFIK 2014: National Physics Conference 2014, Kuala Lumpur (Malaysia), 18-19 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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