Research Papers

Mode-Wise Thermal Conductivity of Bismuth Telluride

[+] Author and Article Information
Bo Qiu

School of Mechanical Engineering
and Birck Nanotechnology Center,
Purdue University,
West Lafayette, IN 47907

Alan J. H. McGaughey

Department of Mechanical Engineering,
Carnegie Mellon University,
Pittsburgh, PA 15213

Xianfan Xu

e-mail: xxu@ecn.purdue.edu
School of Mechanical Engineering
and Birck Nanotechnology Center,
Purdue University,
West Lafayette, IN 47907

Contributed by the Heat Transfer Division of ASME for publication in the JOURNAL OF HEAT TRANSFER. Manuscript received June 10, 2012; final manuscript received November 2, 2012; published online July 26, 2013. Assoc. Editor: Pamela M. Norris.

J. Heat Transfer 135(9), 091102 (Jul 26, 2013) (6 pages) Paper No: HT-12-1279; doi: 10.1115/1.4024356 History: Received June 10, 2012; Revised November 02, 2012

Thermal properties and transport control are important for many applications, for example, low thermal conductivity is desirable for thermoelectrics. Knowledge of mode-wise phonon properties is crucial to identify dominant phonon modes for thermal transport and to design effective phonon barriers for thermal transport control. In this paper, we adopt time-domain (TD) and frequency-domain (FD) normal-mode analyses to investigate mode-wise phonon properties and to calculate phonon dispersion relations and phonon relaxation times in bismuth telluride. Our simulation results agree with the previously reported data obtained from ultrafast time-resolved measurements. By combining frequency-dependent anharmonic phonon group velocities and lifetimes, mode-wise thermal conductivities are predicted to reveal the contributions of heat carriers with different wavelengths and polarizations.

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Grahic Jump Location
Fig. 1

Normalized autocorrelation of phonon potential energy, integration of the autocorrelation, and the exponential fitting to deduce phonon relaxation time

Grahic Jump Location
Fig. 2

(a) Dispersion curves of longitudinal and transverse acoustic phonons. Solid lines: harmonic LD results (0 K); dashed lines with open diamonds: quasi-harmonic results; solid triangles: anharmonic NMA results (300 K); (b) Velocity of longitudinal and transverse acoustic phonons. (c) Anharmonic phonon dispersion computed with different sample sizes.

Grahic Jump Location
Fig. 3

(a) Lifetimes of phonons along the Г-Ζ direction computed using TD-NMA, L represents the number of cells along c-axis. (b) Lifetimes of low-frequency acoustic phonons along Г-Ζ direction and their power law fittings.

Grahic Jump Location
Fig. 4

(a) The Brillouin zone of Bi2Te3. (b) Approximation of the Brillouin zone with a cylindrical disk and the corresponding discretized k-grid in the Z-Γ-X plane. (c) Integration of the whole cylindrical disk to estimate the total thermal conductivity.

Grahic Jump Location
Fig. 5

Inverse of lattice thermal conductivity obtained based on Eq. (10) as a function of the inverse of simulation domain length L in x direction. The straight line is the linear fit for extrapolation.

Grahic Jump Location
Fig. 6

Percentage of accumulative thermal conductivity (a) with respect to phonon mean free path and (b) with respect to phonon wavelength



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