Prediction of Giant Thermoelectric Efficiency in Crystals with Interlaced Nanostructure

Puzyrev, Y. S.; Shen, X.; Pantelides, S. T.

doi:10.1021/acs.nanolett.5b03220

Title: Prediction of Giant Thermoelectric Efficiency in Crystals with Interlaced Nanostructure

Journal Article · Wed Dec 23 00:00:00 EST 2015 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.5b03220· OSTI ID:1597736

Puzyrev, Y. S. ^[1]; Shen, X. ^[1]; Pantelides, S. T. ^[2]

Vanderbilt Univ., Nashville, TN (United States)
Vanderbilt Univ., Nashville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We present a theoretical study of the thermoelectric efficiency of “interlaced crystals”, recently discovered in hexagonal-CuInS2 nanoparticles. Interlaced crystals are I–III–VI₂ or II-IV-V₂ tetrahedrally bonded compounds. They have a perfect Bravais lattice in which the two cations have an infinite set of possible ordering patterns within the cation sublattice. The material comprises nanoscale interlaced domains and phases with corresponding boundaries. Here we employ density functional theory and large-scale molecular dynamics calculations based on model classical potentials to demonstrate that the phase and domain boundaries are effective phonon scatterers and greatly suppress thermal conductivity. However, the absence of both structural defects and strain in the interlaced material results in a minimal effect on electronic properties. Here, we predict an increase of thermal resistivity of up to 2 orders of magnitude, which makes interlaced crystals an exceptional candidate for thermoelectric applications.

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Research Organization:: Vanderbilt Univ., Nashville, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: FG02-09ER46554; AC02-05CH11231

OSTI ID:: 1597736

Journal Information:: Nano Letters, Vol. 16, Issue 1; ISSN 1530-6984

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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