First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene

Abstract

Using calculations from first principles, we investigate the lattice thermal conductivity of ideal monolayer and bilayer graphenes. Our result estimates that the intrinsic thermal conductivity of both materials is around 2200 W m −1 K −1 at 300 K, a value close to the one observed theoretically and experimentally in graphite along the basal plane. It also illustrates the expected T −1 dependence at higher temperatures. The little variation between monolayer and bilayer thermal conductivities suggests that the number of layers may not affect significantly the in-plane thermal properties of these systems. The intrinsic thermal conductivity also appears to be nearly isotropic for graphene.

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

“…Our calculated phonon dispersion agrees with previous results [21][22][23][24][25], whereas the lattice thermal conductivity shows quantitative agreement with recent experimental data [26].…”

Promising Thermoelectric Bulk Materials with 2D Structures

“…A calculation for bilayer graphene confirmed that the number of layers has little effect on the in plane thermal con ductivity, assuming no anharmonicity change. [97] In contrast, when Kn ≈ 1, most of the phonons will interact with other phonons and defects. [94] Thus, diffusion at the slab edge causes a reduction in the thermal conductivity.…”

Thermal conductivity of graphene mediated by strain and size

“…On the theoretical side, fundamental problems concerning the details of thermal transport in graphene have been subjects of debate [17][18][19][20][21][22][23][24][25][26][27][28][29][30], including the convergence behavior of k with system size, the extent of the diffusive and ballistic transport regimes, the role of flexural acoustic (ZA) phonons for thermal transport and strain effects on the convergence of k. It is generally believed that acoustic phonons [31] dominate the thermal transport in graphene. Based on this, 2D models give a logarithmic divergence with system size [27] but neglect the contributions from ZA phonons due to their low group velocities near the center of first Brillouin zone (FBZ) and their large Grüneisen parameters [32].…”

“…Therefore, intensive efforts have been committed to understand the underlying thermal transport physics in graphene experimentally [1,[5][6][7][8][9][10][11][12][13][14][15][16] and theoretically [2,[17][18][19][20][21][22][23][24][25][26][27][28][29][30].…”