Lattice thermal conductivity of TiS2, ZrS2, and HfS2: Periodic trends studied by dispersion-corrected hybrid density functional methods

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Lattice thermal conductivity of TiS2, ZrS2, and HfS2 : Periodic trends studied by dispersion-corrected hybrid density functional methods. / Glebko, Nina; Karttunen, Antti J.

In: Physical Review B, Vol. 100, No. 2, 024301, 01.07.2019.

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@article{77a90c27deb64e078f356feb869ddfe3,
title = "Lattice thermal conductivity of TiS2, ZrS2, and HfS2: Periodic trends studied by dispersion-corrected hybrid density functional methods",
abstract = "The lattice thermal conductivity of layered group 4 disulfides TiS2, ZrS2, and HfS2 has been studied using dispersion-corrected hybrid density functional methods. Results obtained using both relaxation time approximation (RTA) and full solution of linearized Boltzmann transport equation have been compared and rigorously analyzed. The periodic trends of lattice thermal conductivity and its components are investigated in detail. The in-plane RTA lattice thermal conductivities of TiS2, ZrS2, and HfS2 at 300 K are 6.1, 8.5, and 11.7 W m(-1) K-1, respectively. In the cross-plane direction, where the metal sulfide layers are kept together by weak van der Waals interactions, the RTA lattice thermal conductivities of TiS2, ZrS2, and HfS2 at 300 K are 1.4, 1.4, and 2.0 W m(-1 )K(-1), respectively.",
keywords = "THERMOELECTRIC PROPERTIES",
author = "Nina Glebko and Karttunen, {Antti J.}",
year = "2019",
month = "7",
day = "1",
doi = "10.1103/PhysRevB.100.024301",
language = "English",
volume = "100",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "2469-9950",
publisher = "American Physical Society",
number = "2",

}

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TY - JOUR

T1 - Lattice thermal conductivity of TiS2, ZrS2, and HfS2

T2 - Periodic trends studied by dispersion-corrected hybrid density functional methods

AU - Glebko, Nina

AU - Karttunen, Antti J.

PY - 2019/7/1

Y1 - 2019/7/1

N2 - The lattice thermal conductivity of layered group 4 disulfides TiS2, ZrS2, and HfS2 has been studied using dispersion-corrected hybrid density functional methods. Results obtained using both relaxation time approximation (RTA) and full solution of linearized Boltzmann transport equation have been compared and rigorously analyzed. The periodic trends of lattice thermal conductivity and its components are investigated in detail. The in-plane RTA lattice thermal conductivities of TiS2, ZrS2, and HfS2 at 300 K are 6.1, 8.5, and 11.7 W m(-1) K-1, respectively. In the cross-plane direction, where the metal sulfide layers are kept together by weak van der Waals interactions, the RTA lattice thermal conductivities of TiS2, ZrS2, and HfS2 at 300 K are 1.4, 1.4, and 2.0 W m(-1 )K(-1), respectively.

AB - The lattice thermal conductivity of layered group 4 disulfides TiS2, ZrS2, and HfS2 has been studied using dispersion-corrected hybrid density functional methods. Results obtained using both relaxation time approximation (RTA) and full solution of linearized Boltzmann transport equation have been compared and rigorously analyzed. The periodic trends of lattice thermal conductivity and its components are investigated in detail. The in-plane RTA lattice thermal conductivities of TiS2, ZrS2, and HfS2 at 300 K are 6.1, 8.5, and 11.7 W m(-1) K-1, respectively. In the cross-plane direction, where the metal sulfide layers are kept together by weak van der Waals interactions, the RTA lattice thermal conductivities of TiS2, ZrS2, and HfS2 at 300 K are 1.4, 1.4, and 2.0 W m(-1 )K(-1), respectively.

KW - THERMOELECTRIC PROPERTIES

U2 - 10.1103/PhysRevB.100.024301

DO - 10.1103/PhysRevB.100.024301

M3 - Article

VL - 100

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 2469-9950

IS - 2

M1 - 024301

ER -

ID: 35844628