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Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures…
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
We present a simple analytical approach to study anharmonic effects in single layer, bilayer, and multilayer graphene. The coupling between in plane and out of plane modes leads to negative Gr\"uneisen coefficients and negative thermal…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
We study thermal fluctuations of a free-standing bilayer graphene subject to vanishing external tension. Within a phenomenological theory, the system is described as a stack of two continuum crystalline membranes, characterized by finite…
The out-of-plane fluctuations of carbon atoms in a graphene sheet have been studied by means of classical molecular dynamic simulations with an empirical force-field as a function of temperature. The Fourier analysis of the out-of-plane…
We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order…
We have studied electron scattering by out-of-plane (flexural) phonons in doped suspended bilayer graphene. We have found the bilayer membrane to follow the qualitative behavior of the monolayer cousin. In the bilayer, different electronic…
The mechanical properties of two-dimensional materials are important for a wide range of applications including composite and van der Waals-materials, flexible electronics and superconductivity. Several aspects are highly debated in the…
We consider the excitonic effects on the thermal properties in the AB-stacked bilayer graphene. The calculations are based on the bilayer generalization of the usual Hubbard model at the half-filling. The full interaction bandwidth is used…
In twisted bilayer graphene (TBG) a moir\'e pattern forms that introduces a new length scale to the material. At the 'magic' twist angle of 1.1{\deg}, this causes a flat band to form, yielding emergent properties such as correlated…
Graphene bilayers display peculiar electronic and mechanical characteristics associated to their two-dimensional character and relative disposition of the sheets. Here we study nuclear quantum effects in graphene bilayers by using…
Based on the first principles calculation combined with quasi-harmonic approximation, in this work we focus on the analysis of temperature dependent lattice geometries, thermal expansion coefficients, elastic constants and ultimate strength…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
The exceptional properties of the two-dimensional material graphene make it attractive for multiple functional applications, whose large-area samples are typically polycrystalline. Here, we study the mechanical properties of graphene in…
The electronic and vibrational properties of 2D materials are dramatically altered by the formation of a moir\'e superlattice. The lowest-energy phonon modes of the superlattice are two acoustic branches (called phasons) that describe the…
Twisted bilayer graphene (tBLG) is two graphene layers placed on top of each other with a twist angle, making it has tunable thermal properties. In this paper, we report an analysis of thermal conductivity ($\kappa$), phonon density of…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…