Phonon hydrodynamics in two-dimensional materials

Cepellotti, Andrea; Fugallo, Giorgia; Paulatto, Lorenzo; Lazzeri, Michele; Mauri, Francesco; Marzari, Nicola

doi:10.1038/ncomms7400

Cited by 454 publications

(500 citation statements)

References 37 publications

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“…We 12 note the temperature effect on the k behavior of strained graphene is an open question, as mentioned previously by Bonini et al [22]. The most recently work [42] only investigated the temperature effects on phonon thermal transport in unstrained graphene under 800 K, which is still within the low-temperature range considering the graphene Debye temperature is up to 2200 K. Therefore, the present investigations may further our understanding of temperature effects. Effects of sample length and strain on k .…”

Section: Introductionmentioning

confidence: 68%

Thermal conductivity of graphene mediated by strain and size

Kuang

Lindsay

Shi

et al. 2016

International Journal of Heat and Mass Transfer

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Based on first-principles calculations and full iterative solution of the linearized Boltzmann-Peierls transport equation for phonons within three-phonon scattering framework, we characterize the lattice thermal conductivities k of strained and unstrained graphene. We find k converges to 5450 W/m-K for infinite unstrained graphene, while k diverges for strained graphene with increasing system size at room

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Section: Introductionmentioning

confidence: 68%

Thermal conductivity of graphene mediated by strain and size

Kuang

Lindsay

Shi

et al. 2016

International Journal of Heat and Mass Transfer

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“…This formalism directly calculates the phonon modes at given q and do not rely on supercells. However, its programming complexity is greater than the real space method, and up to now the calculations that used this approach are only restricted to single-element materials such as Si, diamond and graphene [17,[25][26][27][28][29][30]. We want to note that a further development on the reciprocal space method towards more complicated materials can provide an evaluation of the accuracy of the first-principles method as we move from well-known materials to unexplored ones.…”

Section: Phonon-phonon Interactionmentioning

confidence: 99%

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

Zhou

Liao

Chen

2016

Semicond. Sci. Technol.

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Transport properties of semiconductors are keys to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc.).Understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids -electronic and lattice degrees of freedom.Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and phonon drag effect. We show how the first-principles methods allow one to investigate the transport properties with unprecedented details and also offer new insights to the electron and phonon transport. Current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.

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“…Furthermore, Pereira and Donadio 24 reported that 2D graphene may also have divergent thermal conductivity when subjected to a uniaxial strain. More recently, Cepellotti et al 25,26 and Lee et al 27 have identified the collective hydrodynamic phonon transport in graphene and a few other 2D materials. They used density-functional perturbation theory and the solution of the Boltzmann transport equation to calculate the scattering rates between phonon modes in order to study the thermal conductivity of 2D systems.…”

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confidence: 99%

Understanding Divergent Thermal Conductivity in Single Polythiophene Chains Using Green–Kubo Modal Analysis and Sonification

Winters

DeAngelis

et al. 2017

J. Phys. Chem. A

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Abstract:We used molecular dynamics simulations, the Green-Kubo Modal Analysis (GKMA) method and sonification to study the modal contributions to thermal conductivity in individual polythiophene chains. The simulations suggest that it is possible to achieve divergent thermal conductivity and the GKMA method allowed for exact pinpointing of the modes responsible for the anomalous behavior. The analysis showed that transverse vibrations in the plane of the aromatic rings at low frequencies ~ 0.05 THz are primarily responsible. Further investigation showed that the divergence arises from persistent correlation between the three lowest frequency modes on chains. Sonification of the mode heat fluxes revealed regions where the heat flux amplitude yields a somewhat sinusoidal envelope with a long period similar to the relaxation time. This characteristic in the divergent mode heat fluxes gives rise to the overall thermal conductivity divergence, which strongly supports earlier hypotheses that attribute the divergence to correlated phonon-phonon scattering/interactions. Main text:In all substances, energy/heat is transferred through atomic motions. In electrically conductive materials, electrons can become the primary heat carriers, but in all phases of matter, atomic motions are always present and contribute to the thermal conductivity of every object. Here, we use the term "object" instead of "material" to emphasize that thermal conductivity is highly dependent on the actual structure of an object, that is, its internal atomic level structure and its larger nanoscale or microscale geometry [1][2][3][4][5][6] . In studying the physics of thermal conductivity, tremendous progress has been made over the last 20 years toward understanding various mechanisms that allow one to reduce thermal conductivity in solids 1,7 . This reduction is generally measured relative to a theoretical upper limiting maximum value that arises solely from the intrinsic anharmonicity within the interactions between atoms.In the limiting case, where the atomic interactions are perfectly harmonic, thermal conductivity tends to infinity because the normal modes of vibration do not interact, thus yielding effectively infinite phonon mean free paths and thermal conductivity. As a result, the notion of anharmonicity is critical, and perfectly harmonic interactions between atoms are physically unreasonable. This is because an asymmetry in the energetic well between atoms is an inherent consequence of finite bonding energy (e.g., at some point, the potential energy surface must become concave down). Although one can approach the harmonic limit at cryogenic temperatures, the notion that divergent thermal conductivity (e.g., anomalous thermal conductivity) might be realizable in a real material at room temperature seems theoretically impossible. However, in 1955 Fermi, Pasta, and Ulam (FPU) 8 made a "shocking little discovery" that even an anharmonic system can exhibit infinite thermal conductivity.FPU conducted a numerical experiment with a one-dimensio...

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Phonon hydrodynamics in two-dimensional materials

Cited by 454 publications

References 37 publications

Thermal conductivity of graphene mediated by strain and size

Thermal conductivity of graphene mediated by strain and size

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

Understanding Divergent Thermal Conductivity in Single Polythiophene Chains Using Green–Kubo Modal Analysis and Sonification

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