Related papers: Thermal expansion in 2D honeycomb structures: Role…
Graphene and its derivatives distinguish themselves for their large negative thermal expansion even at temperatures as high as 1000K. The linear thermal expansion coefficients (LTEC) of two-dimensional honeycomb structured pure graphene and…
We delineated the role of thermally excited ripples on thermal expansion properties of 2D honeycomb materials (free-standing graphene, 2D h-BN, and ML-MoS2), by explicitly carrying out three-dimensional (3D) and two-dimensional (2D)…
Based on first-principles calculation using density functional theory, we study the vibrational properties and thermal expansion of mono-atomic two-dimensional honeycomb lattices: graphene, silicene, germanene and blue phosphorene. We focus…
Proceeding from the model of a two-dimensional elastic continuum, we describe the characteristic features of thermal expansion of graphene using an approach that goes beyond the quasi-harmonic approximation. The negative value of the…
Increased power density in modern microelectronics has led to thermal management challenges which can cause degradation in performance and reliability. In many high-power electronic devices, the power consumption and heat removal are…
We have calculated the implicit shift for various modes of frequency in a pure graphene sheet. Thermal expansion and Gr\"uneisen parameter which are required for implicit shift calculation have already been studied and reported. For this…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
We have investigated the anisotropic thermal expansion of graphite using ab-initio calculation of lattice dynamics and anharmonicity of the phonons, which reveal that the negative thermal expansion (NTE) in the a-b plane below 600 K and…
Coherent wave effects of thermal phonons hold promise of transformative opportunities in thermal transport control but remain largely unexplored due to the small wavelength of thermal phonons, typically below a few nanometers. This small…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
Contrary to most materials, graphene exhibits a negative thermal expansion coefficient (TEC), i.e it contracts when heated. This contraction is due to the thermal excitation of low energy out-of-plane vibration modes. These flexural modes…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
Recent theory has predicted large temperature differences between the in-plane (LA and TA) and out-of-plane (ZA) acoustic phonon baths in locally-heated suspended graphene. To verify these predictions, and their implications for…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this study, we have used Molecular Dynamics (MD) simulations to…
Two-dimensional (2D) materials have attracted significant interest due to their tunable physical properties when stacked into homo- and hetero-structures. Twisting adjacent layers introduces moir\'{e} patterns that strongly influence the…
We investigate the phonon thermal conductance of graphene regarding the graphene sheet as the large-width limit of graphene strips in the ballistic limit. We find that the thermal conductance depends weakly on the direction angle $\theta$…