Vacancy-suppressed lattice conductivity of high-ZT In4Se3-x
- Vacancy-suppressed lattice conductivity of high-ZT In4Se3-x
- 지효석; 김형철; 이창훈; 이종수; 김무환; 매서드 카비아니; 심지훈
- Thermoelectric; In4Se3; Lattice thermal conductivity; Charge density wave; Molecular dynamics; Density functional theory
- Issue Date
- Physical review B, Condensed matter and materials physics
- VOL 87, NO 12, 125111-1-125111-7
- Anomalous, vacancy-induced anisotropic thermal conductivity is one of the important properties in the
recently discovered high-ZT In4Se3−x compound. In this work, the lattice thermal conductivity of In4Se3−x is
investigated using equilibrium molecular dynamics simulation, the point-defect model, and ab initio calculations.
The charge density distribution shows highly anisotropic structure with strong bonding along In-Se-In chain
direction. Se vacancy strongly suppresses the phonon propagation along the chain direction, with little
change in other directions. We show that suppressed long-range acoustic phonon transport caused by the
vacancy results in anisotropic change of lattice conductivity. We suggest controlling of vacancy in intrinsic
low-dimensional compounds is critical in achieving optimal lattice thermal conductivity and other thermoelectric
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