Lattice thermal conductivity of NiTiSn half-Heusler thermoelectric materials from first-principles calculations

In the search for better thermoelectric materials, metal phosphides have not been considered to be viable candidates so far, due to their large lattice thermal conductivity. Here we study thermoelectric...

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Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07242b ◽

2018 ◽

Vol 20 (3) ◽

pp. 1809-1816 ◽

Cited By ~ 6

Author(s):

Robert L. González-Romero ◽

Alex Antonelli ◽

Anderson S. Chaves ◽

Juan J. Meléndez

Keyword(s):

Thermal Conductivity ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Lattice Thermal Conductivity ◽

Boltzmann Transport Equation ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Functional Theory ◽

Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

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Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06065c ◽

2017 ◽

Vol 19 (47) ◽

pp. 32072-32078 ◽

Cited By ~ 30

Author(s):

Aamir Shafique ◽

Young-Han Shin

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Lattice Thermal Conductivity ◽

Boltzmann Transport Equation ◽

Strain Engineering ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Phonon Group Velocity ◽

Phonon Lifetime ◽

Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

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First-Principles Study on Mn-Doped TiFeSb Half-Heusler Thermoelectric Materials

Materials Science Forum ◽

10.4028/www.scientific.net/msf.762.471 ◽

2013 ◽

Vol 762 ◽

pp. 471-475 ◽

Cited By ~ 2

Author(s):

Zhong Hong Lai ◽

Jian Ma ◽

Jing Chuan Zhu

Keyword(s):

Thermal Conductivity ◽

Density Of States ◽

Thermoelectric Materials ◽

First Principles ◽

Lattice Thermal Conductivity ◽

Mechanical Stability ◽

Electronic Conductivity ◽

Phonon Transport ◽

Doping Amount ◽

Mn Doped

The 8.33at% Mn-doped TiFeSb half-heusler thermoelectric materials were studied by first-principles in this paper. The space occupying of Mn atoms in Mn-doped TiFeSb system was studied according to thermodynamic stability, mechanical stability, and density of states at the Fermi level. The results show that Mn atoms would substitute Ti atoms preferentially at 8.33at% doping amount. The electronic and phonon transport properties were calculated in TiFeSb and (Ti0.75Mn0.25)FeSb to characterize their electronic and thermal conductivity. The results indicate that Mn-doping can increase the power factor due to improving the electronic conductivity while reducing the lattice thermal conductivity. Therefore, the (Ti0.75Mn0.25)FeSb are expected to show better thermoelectric properties than TiFeSb.

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First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity

Chinese Physics B ◽

10.1088/1674-1056/ab973c ◽

2020 ◽

Vol 29 (8) ◽

pp. 087202

Author(s):

Y Y Wu ◽

X L Zhu ◽

H Y Yang ◽

Z G Wang ◽

Y H Li ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermoelectric Properties ◽

First Principles ◽

Lattice Thermal Conductivity ◽

First Principles Calculations

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Disparate strain response of the thermal transport properties of bilayer penta-graphene as compared to that of monolayer penta-graphene

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02574j ◽

2019 ◽

Vol 21 (28) ◽

pp. 15647-15655 ◽

Cited By ~ 5

Author(s):

Zhehao Sun ◽

Kunpeng Yuan ◽

Xiaoliang Zhang ◽

Guangzhao Qin ◽

Xiaojing Gong ◽

...

Keyword(s):

Thermal Conductivity ◽

Transport Equation ◽

First Principles ◽

Room Temperature ◽

Lattice Thermal Conductivity ◽

Boltzmann Transport Equation ◽

Strain Response ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Strain Modulation

In this study, strain modulation of the lattice thermal conductivity of monolayer and bilayer penta-graphene (PG) at room temperature was investigated using first-principles calculations combined with the phonon Boltzmann transport equation.

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Potential thermoelectric materials: first-principles prediction of low lattice thermal conductivity of two-dimensional (2D) orthogonal ScX2 (X = C and N) compounds

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03404a ◽

2021 ◽

Author(s):

Shipeng Bi ◽

Zhehao Sun ◽

Kunpeng Yuan ◽

Zheng Chang ◽

Xiaoliang Zhang ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermoelectric Materials ◽

First Principles ◽

Lattice Thermal Conductivity ◽

Single Layer ◽

Two Dimensional ◽

C And N ◽

N Compounds

Single-layer o-ScC2 and o-ScN2 express extremely low lattice TCs, and o-ScN2 expresses lower TC comparing with o-ScC2 in the Y direction. Both of the two materials show significant anisotropy.

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