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Title: GW quasiparticle energy study of ternary tetradymite Bi{sub 2}Te{sub 2}Se and Bi{sub 2}Te{sub 2}S thin films

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.
Authors:
 [1] ;  [2] ;  [1] ;  [1] ;  [3] ;  [4] ;  [5]
  1. Department of Physics, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia)
  2. (Nigeria)
  3. (Malaysia)
  4. Institute for Mathematical Research, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia)
  5. Department of Physics, Surya College of Education (STKIP Surya), Gedung SURE, Jl. Scientia Boulevard Blok U/7, Gading Serpong, Tangerang 15810, Banten (Indonesia)
Publication Date:
OSTI Identifier:
22391533
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1657; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BISMUTH SELENIDES; BISMUTH TELLURIDES; CORRECTIONS; COULOMB FIELD; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; GREEN FUNCTION; MANY-BODY PROBLEM; PHOTOVOLTAIC EFFECT; QUASI PARTICLES; THIN FILMS