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Title: Thickness and strain effects on the thermoelectric transport in nanostructured Bi{sub 2}Se{sub 3}

The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi{sub 2}Se{sub 3} are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap amounts to 0.41 eV for a single QL and reduces to 0.23 eV when the number of QLs increases to six. A single QL has a significantly higher thermoelectric figure of merit (0.27) than the bulk material (0.10), which can be further enhanced to 0.30 by introducing 2.5% compressive strain. Positive phonon frequencies under strain indicate that the structural stability is maintained.
Authors:
; ;  [1]
  1. PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia)
Publication Date:
OSTI Identifier:
22280607
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BISMUTH SELENIDES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; NANOSTRUCTURES; PHASE STABILITY; PHONONS; STRAINS; THERMOELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES; THICKNESS; VAN DER WAALS FORCES