scholarly journals First-principles electronic structure, phonon properties, lattice thermal conductivity and prediction of figure of merit of FeVSb half-Heusler

2020 ◽  
Vol 33 (8) ◽  
pp. 085704
Author(s):  
Shivprasad S Shastri ◽  
Sudhir K Pandey
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
First Principles ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Phonon Properties

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

2017 ◽  
Vol 19 (47) ◽  
pp. 32072-32078 ◽  
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.

scholarly journals First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

RSC Advances ◽  
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.

scholarly journals A first-principles study of the effects of electron–phonon coupling on the thermoelectric properties: a case study of the SiGe compound

2018 ◽  
Vol 6 (25) ◽  
pp. 12125-12131 ◽  
Author(s):  
D. D. Fan ◽  
H. J. Liu ◽  
L. Cheng ◽  
J. H. Liang ◽  
P. H. Jiang
Keyword(s):  
Thermal Conductivity ◽  
Carrier Concentration ◽  
First Principles ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Figure Of Merit ◽  
Phonon Coupling ◽  
Thermoelectric Figure ◽  
Electron Phonon Coupling

The lattice thermal conductivity of the SiGe compound can be significantly reduced by electron–phonon coupling at higher carrier concentration, which in turn obviously enhances its thermoelectric figure-of-merit.

scholarly journals Effects of low dimensionality on electronic structure and thermoelectric properties of bismuth

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40670-40680 ◽  
Author(s):  
C. Y. Wu ◽  
L. Sun ◽  
J. C. Han ◽  
H. R. Gong
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Low Dimensionality

First-principles calculations and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, and the transport properties of the β-bismuth monolayer and bulk Bi.

Stability, electronic structure, mechanical properties and lattice thermal conductivity of FeS and FeS2 polymorphs

2021 ◽  
pp. 2150225
Author(s):  
Feipeng An ◽  
Qianli Liu ◽  
Hao Zhang ◽  
Jinwei Fan ◽  
Yalai Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Ductile Material ◽  
First Principles Calculations ◽  
Conductivity Anisotropy ◽  
The Stability ◽  
Binary Compounds ◽  
Semiconductor Character

First-principles calculations were used to investigate the stability, electronic structure, elastic and lattice thermal conductivity of FeS and FeS2 polymorphs ([Formula: see text]-FeS, [Formula: see text]-FeS, [Formula: see text]-FeS, [Formula: see text]-FeS2, [Formula: see text]-FeS2). The calculated lattice parameters were in agreement with experimental results. The results showed that these Fe-S binary compounds are thermodynamically and mechanically stable. The elastic anisotropies of Fe-S binary compounds were exhibited by 3D modulus ball and 2D projections. Among all the five compounds, [Formula: see text]-FeS2 compound has the largest bulk modulus and [Formula: see text]-FeS2 has the largest Young’s modulus and hardness. Furthermore, [Formula: see text]-FeS, [Formula: see text]-FeS and [Formula: see text]-FeS compounds can be regarded as ductile material according to [Formula: see text] and Poisson’s ratio. The FeS compounds show metallic character and FeS2 compounds show semiconductor character through analyzing their bandgap and density of states (DOS). The [Formula: see text]-FeS2 has the largest thermal conductivity according to the Clarke model, and the [Formula: see text]-FeS shows the strongest thermal conductivity anisotropy among the five compounds.

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