First-principles calculation of thermal transport in metal/graphene systems

Abstract

Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The spe- it is shown that the chemisorbed case provides a generally smaller interfacial thermal resistance than the physisorbed due to the stronger bonding. However, our calculation also indicates that the weakly chemisorbed interface of Pd/Gr may be an exception, with the largest thermal resistance among the considered. Further examination of the electrostatic potential and interatomic force constants reveal that the mixed bonding force between the Pd and C atoms results in incomplete hybridization of Pd and graphene orbital states at the junction, leading effectively to two phonon interfaces and a larger than expected thermal resistance. Comparison with available experimental data shows good agreement. The result clearly suggests the feasibility of phonon engineering for thermal property optimization at the interface.

Interfacial thermal resistance and thermal rectification between suspended and encased single layer graphene

“…For instance, the intensively investigated graphene could have thermal conductivity above 5000 W/mK near room temperature, 5 but it could be easily overwhelmed by the ITR with host materials in practice, which has attracted much investigation. [6][7][8][9][10][11] Generally speaking, people treat ITR as that between two different kinds of materials, whose discrepancy in thermal properties and the interface is rather obvious. Besides, ITR that exists at grain boundaries in the same material, which cannot be explained by the classical acoustic mismatch model, 1 has also been concerned.…”

Interfacial thermal resistance between the graphene-coated copper and liquid water

“…Interfacial thermal resistance was found to depend not only on the strictly defined interface properties, but also to associate with the near interface-region when the confined graphene layer is strongly coupled with relatively neighboring materials [11]. Mao et al [12] used first-principle calculations and an atomistic phonon transport model based on Landauer formalism to demonstrate the strong dependence of thermal transfer on the interlayer separation and stronger bonding of several solid materials with graphene. Chang et al [13] found a strong dependence of interfacial thermal conductance on the number of graphene layers confined between metal phases.…”

Heat conduction study across metal/graphene interface by molecular dynamics

“…The dependence of temperature observed in our work was consistence with the theoretical results and experimental values for metal/graphene interface. R. Mao et al [10] indicated that the dependence of temperature on Kapitza resistance of different metal/graphene interfaces reduced with increasing temperature, and became not independent above 200Kby using first principles calculations. A. J. Schmidt et al [9] use diffuse mismatch model calculations and experimental to investigate thermal interface conductance of metal/graphite interfaces and both found that the significant temperature dependence on thermal interface conductance above 200K.…”

“…Bonding between Au, Cu and graphene was physisorption and Ni/graphene interface was chemisorped interface. R. Mao et al [10] indicated that bonding Ni and graphene bond strongly at the interface and smaller interfacial separation resulted by the chemisorptions bonds. Because interaction between Cu/graphene was stronger, interfacial separation of Au/graphene was bigger than Cu/interface.…”

“…Much previous studies have measured the cross-pane thermal interface conductance at inorganics/graphene [7][8][9][10][11] and polymer/graphene interfaces [12,13]. Schmidt et al [9] have reported that the thermal interface conductance between c-axis-oriented highly ordered pyrolytic graphite and several metals, including Al, Au, Cr and Ti, in the temperature range of 87-300 K are found to be similar to those of metal-diamond interfaces in the range of 40-100 MW/m 2 K. R. Mao et al [10] investigated interfacial thermal resistances of Ni/Gr, Cu/Gr, and Au/Gr structures by using a first-principles method and the Green's-function approach within the Landauer formalism, and indicated heat transfers at the chemisorbed surface more effective owing to the smaller interlayer separation and stronger bonding with graphene. P. E. Hopkins et al [11] have found thermal interface conductance of Al/graphene was around 40MW/m 2 K, and indicated that oxygen functionalization could increase the thermal boundary conductance across metal/grapene interfaces.…”