title: Prediction of Giant Thermoelectric Efficiency in Crystals with Interlaced Nanostructure.
abstract: 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. We predict an increase of thermal resistivity of up to 2 orders of magnitude, which makes interlaced crystals an exceptional candidate for thermoelectric applications.
authors.affiliation: Department of Physics and Astronomy and ‡Department of Electrical Engineering and Computer Science, Vanderbilt University , Nashville, Tennessee 37235, United States.
authors.forename: Y S
authors.initials: YS
authors.lastname: Puzyrev
authors.affiliation: Department of Physics and Astronomy and ‡Department of Electrical Engineering and Computer Science, Vanderbilt University , Nashville, Tennessee 37235, United States.
authors.forename: X
authors.initials: X
authors.lastname: Shen
authors.affiliation: Department of Physics and Astronomy and ‡Department of Electrical Engineering and Computer Science, Vanderbilt University , Nashville, Tennessee 37235, United States.|Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: S T
authors.initials: ST
authors.lastname: Pantelides
keywords: Thermoelectric; density functional theory; nanoparticles; phonon scattering; ternary