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Title: Quasiparticle band structures and thermoelectric transport properties of p-type SnSe

We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma phase has an indirect band gap of 0.829 eV, while the Cmcm has a direct band gap of 0.464 eV. Both phases exhibit multiple local band extrema within an energy range comparable to the thermal energy of carriers from the global extrema. We calculated the electronic transport coefficients as a function of doping concentration and temperature for single-crystal and polycrystalline materials to understand the previous experimental measurements. The electronic transport coefficients are highly anisotropic and are strongly affected by bipolar transport effects at high temperature. Our results indicate that SnSe exhibits optimal thermoelectric performance at high temperature when doped in the 10{sup 19}–10{sup 20 }cm{sup −3} range.
Authors:
;  [1]
  1. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States)
Publication Date:
OSTI Identifier:
22413112
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 6; Other Information: (c) 2015 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; ANISOTROPY; COMPARATIVE EVALUATIONS; CONCENTRATION RATIO; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; ENERGY GAP; EV RANGE; MANY-BODY PROBLEM; MONOCRYSTALS; ORTHORHOMBIC LATTICES; PERTURBATION THEORY; POLYCRYSTALS; P-TYPE CONDUCTORS; TEMPERATURE DEPENDENCE; TIN SELENIDES