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

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

^*Corresponding author for this work

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

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1611-1614
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	381
Issue number	18
DOIs	https://doi.org/10.1016/j.physleta.2017.03.011
Publication status	Published - 10 May 2017
Externally published	Yes

Funding

We thank financial support from the National Natural Science Foundation of China (Grant Nos. 11574236 and 51172167) and the "973 Program" of China (Grant No. 2013CB632502).

Research Keywords

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

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10.1016/j.physleta.2017.03.011

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title = "Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2",

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.",

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

author = "Wei JIANG and Liu, {H. J.} and L. Cheng and J. Zhang and Jiang, {P. H.} and Liang, {J. H.} and Fan, {D. D.} and J. Shi",

year = "2017",

month = may,

day = "10",

doi = "10.1016/j.physleta.2017.03.011",

language = "English",

volume = "381",

pages = "1611--1614",

journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

issn = "0375-9601",

publisher = "Elsevier B.V.",

number = "18",

}

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

TY - JOUR

T1 - Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2

AU - JIANG, Wei

AU - Liu, H. J.

AU - Cheng, L.

AU - Zhang, J.

AU - Jiang, P. H.

AU - Liang, J. H.

AU - Fan, D. D.

AU - Shi, J.

PY - 2017/5/10

Y1 - 2017/5/10

N2 - 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.

AB - 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.

KW - Molecular dynamics simulations

KW - Thermal conductivity

KW - Chalcopyrite compounds

KW - AB-INITIO

KW - SINGLE-CRYSTALS

KW - PERFORMANCE

KW - EFFICIENCY

KW - TRANSPORT

KW - CUGATE2

KW - DIAMOND

KW - METALS

UR - http://www.scopus.com/inward/record.url?scp=85015899077&partnerID=8YFLogxK

U2 - 10.1016/j.physleta.2017.03.011

DO - 10.1016/j.physleta.2017.03.011

M3 - RGC 21 - Publication in refereed journal

SN - 0375-9601

VL - 381

SP - 1611

EP - 1614

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 18

ER -

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

Abstract

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