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Title: Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials

We report first principles studies of the binary Zn–Sb phases in relation to thermoelectric properties and chemical stability. We identify the unknown structure of the Zn 3Sb 2 phase using particle swarm optimization, finding a tetragonal structure different from the hexagonal Mg 3Sb 2 and the hexagonal or cubic Ca 3Sb 2 phases. All the phases are found to be semiconducting with bandgaps in the range of 0.06–0.77 eV. This semiconducting behavior is understood in Zintl terms as a balance between the Zn:Sb and Sb 3-:½(Sb 2) 4- ratios in the stable crystal structures. With the exception of Zn 3Sb 2, which has a small gap, all the compounds have electronic properties favorable for thermoelectric performance.
Authors:
 [1] ;  [1] ;  [2] ;  [1]
  1. Jilin University, Changchun (China). College of Materials Science and Engineering and Key Laboratory of Automobile Materials of MOE
  2. Jilin University, Changchun (China). College of Materials Science and Engineering and Key Laboratory of Automobile Materials of MOE; Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy
Publication Date:
Grant/Contract Number:
SC0001299; FG02-09ER46577
Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 4; Journal Issue: 47; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Research Org:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; solar (photovoltaic); solar (thermal); solid state lighting; phonons; thermal conductivity; thermoelectric; defects; mechanical behavior; charge transport; spin dynamics; materials and chemistry by design; optics, synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)
OSTI Identifier:
1388427