First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice 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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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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First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

RSC Advances ◽

10.1039/d0ra09757h ◽

2021 ◽

Vol 11 (6) ◽

pp. 3304-3314

Author(s):

Enamul Haque ◽

Mizanur Rahaman

Keyword(s):

Thermal Conductivity ◽

Structural Stability ◽

Thermoelectric Properties ◽

First Principles ◽

Figure Of Merit ◽

Lattice Thermal Conductivity ◽

Phonon Scattering ◽

Thermoelectric Figure Of Merit ◽

Thermoelectric Figure

Weak anharmonicity: the weak anharmonicity leads to weak phonon scattering in SrGaSnH. Thus, SrGaSnH intrinsically possesses a high lattice thermal conductivity (kl).. Such large κl dramatically reduces the thermoelectric figure of merit.

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Ultra-low thermal conductivity and high thermoelectric performance of two-dimensional triphosphides (InP3, GaP3, SbP3 and SnP3): a comprehensive first-principles study

Nanoscale ◽

10.1039/c9nr08679j ◽

2020 ◽

Vol 12 (5) ◽

pp. 3330-3342 ◽

Cited By ~ 4

Author(s):

Zhehao Sun ◽

Kunpeng Yuan ◽

Zheng Chang ◽

Shipeng Bi ◽

Xiaoliang Zhang ◽

...

Keyword(s):

Thermal Conductivity ◽

Transport Equation ◽

Thermoelectric Properties ◽

First Principles ◽

Boltzmann Transport Equation ◽

Two Dimensional ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Low Thermal Conductivity ◽

Comprehensive Study

By performing first-principles calculations combined with the Boltzmann transport equation, we report a comprehensive study of the thermal and thermoelectric properties of monolayer triphosphides InP3, GaP3, SbP3 and SnP3.

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