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Title: Electronic structure and thermoelectric properties of orthorhombic SrLiAs

Abstract

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
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
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

Citation Formats

Guo, Li Bin, Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn, Yan, Yu Li, Yang, Gui, Yang, Jue Ming, and Feng, Zhen Zhen. Electronic structure and thermoelectric properties of orthorhombic SrLiAs. United States: N. p., 2014. Web. doi:10.1063/1.4890516.
Guo, Li Bin, Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn, Yan, Yu Li, Yang, Gui, Yang, Jue Ming, & Feng, Zhen Zhen. Electronic structure and thermoelectric properties of orthorhombic SrLiAs. United States. https://doi.org/10.1063/1.4890516
Guo, Li Bin, Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn, Yan, Yu Li, Yang, Gui, Yang, Jue Ming, and Feng, Zhen Zhen. 2014. "Electronic structure and thermoelectric properties of orthorhombic SrLiAs". United States. https://doi.org/10.1063/1.4890516.
@article{osti_22308473,
title = {Electronic structure and thermoelectric properties of orthorhombic SrLiAs},
author = {Guo, Li Bin and Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn and Yan, Yu Li and Yang, Gui and Yang, Jue Ming and Feng, Zhen Zhen},
abstractNote = {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.},
doi = {10.1063/1.4890516},
url = {https://www.osti.gov/biblio/22308473}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 3,
volume = 116,
place = {United States},
year = {Mon Jul 21 00:00:00 EDT 2014},
month = {Mon Jul 21 00:00:00 EDT 2014}
}