Determination of interfacial thermal resistance at the nanoscale

Hu, Lin; Desai, Tapan; Keblinski, Pawel

doi:10.1103/physrevb.83.195423

Cited by 161 publications

(192 citation statements)

References 12 publications

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“…2b), we obtain R K ¼ DT/J ¼ 1.25 À 6.12 Â 10 9 kW À 1 (J ¼ P) for P ranging from 10 to 0.1 mW. These values are further validated by performing nonequilibrium MD (NEMD) simulations where a temperature gradient is built up across the junction and thermal relaxation (TR) simulations where a heat pulse is introduced to drive heat transfer (see details in Methods) 31,32 . We obtain consistent results for the ITR from these different approaches, that is, R K ¼ 3.81 Â 10 9 kW À 1 from NEMD and 4.49-5.68 Â 10 9 kW À 1 from TR simulations, which are about one order lower than the experimental and theoretical result (R K B20 Â 10 9 kW À 1 ) for the alkane-gold junction 25,26,33 .…”

Section: Resultsmentioning

confidence: 99%

The critical power to maintain thermally stable molecular junctions

Wang

2014

Nat Commun

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With the rise of atomic-scale devices such as molecular electronics and scanning probe microscopies, energy transport processes through molecular junctions have attracted notable research interest recently. In this work, heat dissipation and transport across diamond/ benzene/diamond molecular junctions are explored by performing atomistic simulations. We identify the critical power P cr to maintain thermal stability of the junction through efficient dissipation of local heat. We also find that the molecule-probe contact features a powerdependent interfacial thermal resistance R K in the order of 10 9 kW À 1 . Moreover, both P cr and R K display explicit dependence on atomic structures of the junction, force and temperature. For instance, P cr can be elevated in multiple-molecule junctions, and streching the junction enhances R K by a factor of 2. The applications of these findings in molecular electronics and scanning probing measurements are discussed, providing practical guidelines in their rational design.

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Section: Resultsmentioning

confidence: 99%

The critical power to maintain thermally stable molecular junctions

Wang

2014

Nat Commun

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“…As a result, the phonon transmission coefficient is enhanced through inelastic phonon scattering 51 . Hence, both mechanisms favor the increase in ITC.…”

Section: Effect Of Temperature On Interfacial Thermal Transportmentioning

confidence: 99%

MoS2-graphene in-plane contact for high interfacial thermal conduction

et al. 2017

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Recent studies showed that the in-plane and inter-plane thermal conductivities of twodimensional (2D) MoS 2 are low, posing a significant challenge in heat management in MoS 2 -based electronic devices. To address this challenge, we design the interfaces between MoS 2 and graphene by fully utilizing graphene, a 2D material with an ultra-high thermal conduction. We first perform ab initio atomistic simulations to understand the bonding nature and structure stability of the interfaces. Our results show that the designed interfaces, which are found to be connected together by strong covalent bonds between Mo and C atoms, are energetically stable.We then perform molecular dynamics simulations to investigate the interfacial thermal conductance. It is found surprisingly that the interface thermal conductance is high, comparable to that of graphene-metal covalent-bonded interfaces. Importantly, each interfacial Mo-C bond serves as an independent thermal channel, enabling the modulation of interfacial thermal conductance by controlling Mo vacancy concentration at the interface. The present work provides a viable route for heat management in MoS 2 based electronic devices.2

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“…At the same time, these equilibrium thermostats are increasingly being applied to simulations studying nonequilibrium processes including tribology [33,34], energy dissipation [35], crack propagation [15], heat transport [7,[36][37][38][39][40], and irradiation [41]. In some instances [15,33,41], the equilibrium thermostats are applied to all atoms of the system in order to impose a specific temperature, while in other studies [7,[34][35][36][37][38][39][40], the Nosé [28], Hoover [30], or Berendsen [42] thermostats were used to thermostat only certain regions of the systems, although, strictly speaking, they were only proven to work if applied to the whole system (and additionally the Berendsen thermostat is not truly canonical).…”

Section: Introductionmentioning

confidence: 99%

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

2014

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The generalized Langevin equation (GLE) has been recently suggested to simulate the time evolution of classical solid and molecular systems when considering general nonequilibrium processes. In this approach, a part of the whole system (an open system), which interacts and exchanges energy with its dissipative environment, is studied. Because the GLE is derived by projecting out exactly the harmonic environment, the coupling to it is realistic, while the equations of motion are non-Markovian. Although the GLE formalism has already found promising applications, e.g., in nanotribology and as a powerful thermostat for equilibration in classical molecular dynamics simulations, efficient algorithms to solve the GLE for realistic memory kernels are highly nontrivial, especially if the memory kernels decay nonexponentially. This is due to the fact that one has to generate a colored noise and take account of the memory effects in a consistent manner. In this paper, we present a simple, yet efficient, algorithm for solving the GLE for practical memory kernels and we demonstrate its capability for the exactly solvable case of a harmonic oscillator coupled to a Debye bath.

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Determination of interfacial thermal resistance at the nanoscale

Cited by 161 publications

References 12 publications

The critical power to maintain thermally stable molecular junctions

The critical power to maintain thermally stable molecular junctions

MoS2-graphene in-plane contact for high interfacial thermal conduction

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

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