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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

5 Scopus Citations
View graph of relations

Author(s)

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

Detail(s)

Original languageEnglish
Pages (from-to)1611-1614
Journal / PublicationPhysics Letters, Section A: General, Atomic and Solid State Physics
Volume381
Issue number18
Publication statusPublished - 10 May 2017
Externally publishedYes

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)

Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2. / JIANG, Wei; Liu, H. J.; Cheng, L.; Zhang, J.; Jiang, P. H.; Liang, J. H.; Fan, D. D.; Shi, J.

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, 22, 62)21_Publication in refereed journal