Phonon transport and thermoelectric properties of semiconducting Bi2 Te2 X (X = S, Se, Te) monolayers

Physical Chemistry Chemical Physics : PCCP
Zahid RashidWu Li

Abstract

Confinement or dimensionality reduction is a novel strategy to reduce the lattice thermal conductivity and, consequently, to improve the thermoelectric conversion performance. Bismuth and tellurium based low-dimensional materials have great potential in this regard. The phonon transport and thermoelectric properties of Bi2Te2X (X = S, Se, Te) monolayers are systematically investigated by employing density functional theory and the Boltzmann transport equation. The calculated lattice thermal conductivity of these 2D systems ranges from ∼1.3 W m-1 K-1 (Bi2Te2Se) to ∼1.5 W m-1 K-1 (Bi2Te3) for a 10 μm system size at room temperature and considering spin-orbit coupling in harmonic force constants. This remarkably low lattice thermal conductivity is attributed to small group velocities and enhanced anharmonic phonon scattering rates. A detailed analysis is presented in terms of mode-level phonon group velocities, anharmonic scattering rates and phonon mean free paths. Our results reveal that the thermal transport in these 2D systems is dominated by in-plane transverse acoustic modes. Additionally, the thermal conductivity can be further reduced by decreasing the sample size due to phonon-boundary scattering. The thermoelectric prope...Continue Reading

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Citations

May 9, 2019·Physical Chemistry Chemical Physics : PCCP·Jiang-Jiang MaBao-Tian Wang
Jan 25, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Cong Wang, Guoying Gao
Apr 25, 2020·Physical Chemistry Chemical Physics : PCCP·Yifan LiuHao Zhang
Apr 21, 2020·Nanotechnology·Haohao ShengJian-Li Wang
Aug 4, 2020·Physical Chemistry Chemical Physics : PCCP·Bing LvZhibin Gao
Dec 10, 2020·Physical Chemistry Chemical Physics : PCCP·Emdadul Haque ChowdhuryMd Mahbubul Islam
Sep 2, 2020·ACS Applied Materials & Interfaces·Jinlong MaWu Li

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Software Mentioned

ShengBTE
PHONOPY
Vienna ab initio Simulation Package ( VASP )
BoltzTraP

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