Lattice thermal conductivity of silicon from empirical interatomic potentials

Broido, David; Ward, Allen C.; Mingo, Natalio

doi:10.1103/physrevb.72.014308

Cited by 271 publications

(253 citation statements)

References 34 publications

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“…To carry out a precise calculation of the lattice thermal conductivity, effects from the harmonic and anharmonic lattice displacements should be taken into account to include contributions of higher order phonon-phonon scattering processes [64]. Since the Grüniesen parameter (γ) provides useful information on the phonon relaxation time and the anharmonic interactions between lattice waves and the degree of phonon scattering, we have therefore calculated the mode-dependent Grüneisen parameter (γ) for MLG and BLG.…”

Section: Grüneisen Parameter (γ)mentioning

confidence: 99%

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

D’Souza

Mukherjee

2017

Phys. Rev. B

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We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Grüneisen behavior in a certain range of chemical potentials. By substituting boron nitride in place of a carbon dimer of graphene, we predict a twofold increase in the Seebeck coefficient. A similar increase in the Seebeck coefficient for bilayer graphene under the influence of a small electric field ∼ 0.3 eV has been observed in our calculations. Graphene with impurities shows a systematic decrease of electrical conductivity and mobility. We have also calculated the lattice thermal conductivities of monolayer graphene and bilayer graphene using phonon BTE which show excellent agreement with experimental data available in the temperature range 300-700 K.

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Section: Grüneisen Parameter (γ)mentioning

confidence: 99%

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

D’Souza

Mukherjee

2017

Phys. Rev. B

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“…The overriding challenge in solving the BTE is modeling the collision operator. Although methods have been developed to evaluate it directly, 11,23,24 here we use the relaxationtime approximation to make solving the BTE more tractable. 25,26 Under this approximation, phonon transport is described by a set of mode-dependent relaxation times, ͑ , ͒, defined as the average time between scattering events.…”

Section: B Boltzmann Transport Equationmentioning

confidence: 99%

“…The force constants are then used in harmonic and an-harmonic lattice dynamics calculations to predict modedependent phonon specific heats, group velocities, and relaxation times. 7,11 For bulk systems, these phonon properties are used in a steady-state solution of the BTE that is combined with Eq. ͑1͒ to predict the thermal conductivity.…”

Section: A Overview Of the Hierarchical Proceduresmentioning

confidence: 99%

Cross-plane phonon transport in thin films

Sellan¹,

Turney²,

McGaughey³

et al. 2010

Journal of Applied Physics

127

114

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We predict the cross-plane phonon thermal conductivity of Stillinger-Weber silicon thin films as thin as 17.4 nm using the lattice Boltzmann method. The thin films are modeled using bulk phonon properties obtained from harmonic and anharmonic lattice dynamics calculations. We use this approach, which considers all of the phonons in the first Brillouin-zone, to assess the suitability of common assumptions. Specifically, we assess the validity of: ͑i͒ neglecting the contributions of optical modes, ͑ii͒ the isotropic approximation, ͑iii͒ assuming an averaged bulk mean-free path, and ͑iv͒ the Matthiessen rule. Because the frequency-dependent contributions to thermal conductivity change as the film thickness is reduced, assumptions that are valid for bulk are not necessarily valid for thin films.

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“…Its strength depends on both the available phonon phase and the phonon-phonon scattering matrix, which are, in turn, determined by the harmonic force constants and anharmonicity of the interatomic potentials, respectively. 18 Therefore, we chose the Grüneisen parameter and the linear thermal expansion coefficients to check the anharmonicity of the interatomic potentials before applying them in the thermal conductivity calculations.…”

Section: A Interatomic Potentialsmentioning

confidence: 99%

Ab initioand molecular dynamics predictions for electron and phonon transport in bismuth telluride

2008

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Phonon and electron transport in Bi 2 Te 3 has been investigated using a multiscale approach, combining the first-principles calculations, molecular dynamics ͑MD͒ simulations, and Boltzmann transport equations ͑BTEs͒. Good agreements are found with the available experimental results. The MD simulations along with the Green-Kubo autocorrelation decay method are used to calculate the lattice thermal conductivity in both the in-plane and cross-plane directions, where the required classical interatomic potentials for Bi 2 Te 3 are developed on the basis of first-principles calculations and experimental results. In the decomposition of the lattice thermal conductivity, the contributions from the short-range acoustic and optical phonons are found to be temperature independent and direction independent, while the long-range acoustic phonons dominate the phonon transport with a strong temperature and direction dependence ͑represented by a modified Slack relation͒. The sum of the short-range acoustic and optical phonon contribution is about 0.2 W / m K and signifies the limit when the long-range transport is suppressed by nanostructure engineering. The electrical transport is calculated using the full-band structure from the linearized augmented plane-wave method, BTE, and the energy-dependent relaxation-time models with the nonparabolic Kane energy dispersion. Temperature dependence of the energy gap is found to be important for the prediction of electrical transport in the intrinsic regime. Appropriate modeling of relaxation times is also essential for the calculation of electric and thermal transport, especially in the intrinsic regime. The maximum of the Seebeck coefficient appears when the chemical potential approaches the band edge and can be estimated by a simple expression containing the band gap. The scatterings by the acoustic, optical, and polar-optical phonons dominate the electrical conductivity and electric thermal conductivity.

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Lattice thermal conductivity of silicon from empirical interatomic potentials

Cited by 271 publications

References 34 publications

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

Cross-plane phonon transport in thin films

Ab initioand molecular dynamics predictions for electron and phonon transport in bismuth telluride

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