Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2

Wei JIANG; H. J. Liu; L. Cheng; J. Zhang; P. H. Jiang; J. H. Liang; D. D. Fan; J. Shi

doi:10.1016/j.physleta.2017.03.011

Author(s)

Wei JIANG
H. J. Liu
L. Cheng
J. Zhang
P. H. Jiang
And 3 others

J. H. Liang
D. D. Fan
J. Shi

Detail(s)

Original language	English
Pages (from-to)	1611-1614
Journal / Publication	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	381
Issue number	18
Publication status	Published - 10 May 2017
Externally published	Yes

Link(s)

DOI	DOI https://doi.org/10.1016/j.physleta.2017.03.011 Final Published version
	Check@CityULib
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-85015899077&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(0f5bc738-d6fc-49c0-b5fe-ce37fe37c3ef).html

Abstract

The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total energy calculations. In a broad temperature range from 300 to 900 K, our simulated results agree well with those measured experimentally, as well as those obtained from phonon Boltzmann transport equation. By introducing the Cd impurity or Cu vacancy, the thermal conductivity of CuInTe2 can be effectively reduced to further enhance the thermoelectric performance of this chalcopyrite compound. (C) 2017 Elsevier B.V. All rights reserved.

Research Area(s)

Molecular dynamics simulations, Thermal conductivity, Chalcopyrite compounds, AB-INITIO, SINGLE-CRYSTALS, PERFORMANCE, EFFICIENCY, TRANSPORT, CUGATE2, DIAMOND, METALS

Citation Format(s)

[ RIS ] [ BibTeX ]

Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2. / JIANG, Wei; Liu, H. J.; Cheng, L. et al.
In: Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 381, No. 18, 10.05.2017, p. 1611-1614.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

JIANG, W, Liu, HJ, Cheng, L, Zhang, J, Jiang, PH, Liang, JH, Fan, DD & Shi, J 2017, 'Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2', Physics Letters, Section A: General, Atomic and Solid State Physics, vol. 381, no. 18, pp. 1611-1614. https://doi.org/10.1016/j.physleta.2017.03.011

JIANG, W., Liu, H. J., Cheng, L., Zhang, J., Jiang, P. H., Liang, J. H., Fan, D. D., & Shi, J. (2017). Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2. Physics Letters, Section A: General, Atomic and Solid State Physics, 381(18), 1611-1614. https://doi.org/10.1016/j.physleta.2017.03.011

JIANG W, Liu HJ, Cheng L, Zhang J, Jiang PH, Liang JH et al. Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2. Physics Letters, Section A: General, Atomic and Solid State Physics. 2017 May 10;381(18):1611-1614. doi: 10.1016/j.physleta.2017.03.011

JIANG, Wei ; Liu, H. J. ; Cheng, L. et al. / Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2. In: Physics Letters, Section A: General, Atomic and Solid State Physics. 2017 ; Vol. 381, No. 18. pp. 1611-1614.