Thermal properties of graphene under tensile stress

Abstract

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 compressive. Here we study graphene monolayers under tensile stress by using path-integral molecular dynamics (PIMD) simulations, which allows one to take into account quantization of vibrational modes and analyze the effect of anharmonicity on physical observables. The influence of the elastic energy due to strain in the crystalline membrane is studied for increasing tensile stress and for rising temperature (thermal expansion). We analyze the internal energy, enthalpy, and specific heat of graphene, and compare the results obtained from PIMD simulations with those given by a harmonic approximation for the vibrational modes. This approximation turns out to be precise at low temperatures, and deteriorates as temperature and pressure are increased. At low temperature the specific heat changes as $c_p\sim T$ for stress-free graphene, and evolves to a dependence $c_p\sim T^2$ as the tensile stress is increased. Structural and thermodynamic properties display nonnegligible quantum effects, even at temperatures higher than 300~K. Moreover, differences in the behavior of the in-plane and real areas of graphene are discussed, along with their associated properties. These differences show up clearly in the corresponding compressibility and thermal expansion coefficient.

15 pages, 9 figures. arXiv admin note: text overlap with arXiv:1709.05148

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• Quantum nuclear motion in silicene: Assessing structural and vibrational properties through path-integral simulations
• Graphene thermal break-down induced by anharmonic bending mode
• Study of Thermal Expansion Coefficients of 2D Materials via Raman Micro-spectroscopy: Revisited