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Title: Electronic structure and thermoelectric properties of orthorhombic SrLiAs

The electronic structure and the transport properties of orthorhombic SrLiAs were investigated using first-principles calculations and the semiclassical Boltzmann theory. It is found that the electrical conductivity along the y-direction is higher than those along other two directions, which is most likely originated from the covalent ladder-like structure formed by the Li and As atoms. Moreover, the transport properties of n-type SrLiAs are better than those of p-type one, due to the large band dispersion along the y-direction near the Fermi level. Further, the value of power factor with respect to relaxation time achieves 9.2 × 10{sup 11} W K{sup −2} m{sup −1} s{sup −1} for n-type SrLiAs along the y-direction at 1000 K with an optimal carrier concentration of 6.5 × 10{sup 20 }cm{sup −3}. The obtained minimum lattice thermal conductivity is comparable to those of other Zintl phase compounds.
Authors:
; ; ; ; ;  [1]
  1. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
Publication Date:
OSTI Identifier:
22308473
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; 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; ARSENIC COMPOUNDS; ATOMS; CARRIERS; COMPUTERIZED SIMULATION; COVALENCE; DISPERSIONS; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; FERMI LEVEL; LITHIUM COMPOUNDS; ORTHORHOMBIC LATTICES; POWER FACTOR; RELAXATION TIME; SEMICLASSICAL APPROXIMATION; STRONTIUM COMPOUNDS; THERMAL CONDUCTIVITY; THERMOELECTRIC PROPERTIES