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Title: Theoretical and experimental investigations of the thermoelectric properties of Bi{sub 2}S{sub 3}

Electronic and transport properties of Bi{sub 2}S{sub 3} with various dopants are studied using density functional theory and experimental characterizations. First, principle calculations of thermoelectric properties are used to evaluate the thermoelectric potential of the orthorhombic Bi{sub 2}S{sub 3} structure. The computational screening of extrinsic defects is used to select the most favorable n-type dopants. Among all the dopants considered, hafnium and chlorine are identified as prospective dopants, whereas, e.g., germanium is found to be unfavorable. This is confirmed by experiment. Seebeck coefficient (S) and electrical conductivity (σ) measurements are performed at room temperature on pellets obtained by spark plasma sintering. An increase of power factors (S{sup 2}·σ) from around 50 up to 500 μW K{sup −2} m{sup −1} is observed for differently doped compounds. In several series of samples, we observed an optimum of power factor above 500 μW K{sup −2} m{sup −1} at room temperature for a chlorine equivalence of 0.25 mol. % BiCl{sub 3}. The obtained results are plotted on a semilogarithmic log (σ) versus S graph to demonstrate that a very strong linear trend that limits the power factor around 500 μW K{sup −2} m{sup −1} exists. Further improvement of Bi{sub 2}S{sub 3} as thermoelectric material will require finding newmore » doping modes that will break through the observed trend. The results of stability tests demonstrate that properties of optimally doped Bi{sub 2}S{sub 3} are stable.« less
Authors:
; ; ;  [1] ;  [2] ;  [3] ; ;  [2] ; ;  [4] ; ;  [5]
  1. IMRA Europe S.A.S., 220 rue Albert Caquot, BP 213, 06904 Sophia Antipolis (France)
  2. Department of Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, Bochum (Germany)
  3. (India)
  4. Institute of Materials Science, University of Stuttgart, Heisenbergstraße 3, Stuttgart (Germany)
  5. Unité de Catalyse et Chimie du Solide, UMR CNRS 8181, Ecole Nationale Supérieure de Chimie de Lille, Bat C7a-BP 90108, 59652 Villeneuve d'Ascq (France)
Publication Date:
OSTI Identifier:
22399351
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BISMUTH CHLORIDES; BISMUTH SULFIDES; CHLORINE; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRIC CONDUCTIVITY; GERMANIUM; GRAPH THEORY; HAFNIUM; ORTHORHOMBIC LATTICES; PHASE STABILITY; POWER FACTOR; SINTERING; TEMPERATURE RANGE 0273-0400 K; THERMOELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES