We present the thermoelectric properties of TiN/MgO superlattices employing first-principles calculation techniques. The Seebeck coefficients, the electrical conductances, the thermal conductances, and the figure of merit are investigated employing electrical and thermal transport calculations based on density functional theory combined with the nonequilibrium Green's function and nonequilibrium molecular dynamics simulation methods. The TiN/MgO superlattices with a small lattice mismatch at the interfaces are ideal systems to study the way for an enhancement of thermoelectric properties in artificial nanostructures. We find that the interfacial scattering between the two materials in the metal/insulator superlattices causes the electrical conductance to change rapidly, which enhances the Seebeck coefficient significantly. We show that the figure of merit for the artificial superlattice nanostructures has a much larger value compared with that of the bulk material and changes drastically with the superlattice configurations at the atomistic level.
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7 January 2016
Research Article|
January 04 2016
First-principles calculations of thermoelectric properties of TiN/MgO superlattices: The route for an enhancement of thermoelectric effects in artificial nanostructures
Hirokazu Takaki;
Hirokazu Takaki
1
National Institute for Materials Science (NIMS)
, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
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Kazuaki Kobayashi
;
Kazuaki Kobayashi
1
National Institute for Materials Science (NIMS)
, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
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Masato Shimono;
Masato Shimono
1
National Institute for Materials Science (NIMS)
, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
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Nobuhiko Kobayashi;
Nobuhiko Kobayashi
2Institute of Applied Physics,
University of Tsukuba
, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan
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Kenji Hirose
Kenji Hirose
3
Smart Energy Research Laboratories
, NEC Corporation, 34 Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan
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Hirokazu Takaki
1
Kazuaki Kobayashi
1
Masato Shimono
1
Nobuhiko Kobayashi
2
Kenji Hirose
3
1
National Institute for Materials Science (NIMS)
, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
2Institute of Applied Physics,
University of Tsukuba
, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan
3
Smart Energy Research Laboratories
, NEC Corporation, 34 Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan
J. Appl. Phys. 119, 014302 (2016)
Article history
Received:
June 17 2015
Accepted:
December 13 2015
Citation
Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi, Kenji Hirose; First-principles calculations of thermoelectric properties of TiN/MgO superlattices: The route for an enhancement of thermoelectric effects in artificial nanostructures. J. Appl. Phys. 7 January 2016; 119 (1): 014302. https://doi.org/10.1063/1.4938730
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