Thermodynamic properties of graphene bilayers

Article

关键词: THERMAL-EXPANSION;    MOLECULAR-DYNAMICS;    PATH-INTEGRALS;    GRAPHITE;    HEAT;    ALGORITHMS;    CONSTANTS;    LAYER;   

DOI  :  10.1103/PhysRevB.101.035405

来源: SCIE

【 摘 要 】

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 between 12 and 1500 K for zero external stress, using the LCBOPII effective potential. We concentrate on the thermal expansion, in-plane and out-of-plane compressibility, and specific heat. Additional insight into the meaning of our results for bilayer graphene is obtained from a comparison with data obtained from PIMD simulations for monolayer graphene and graphite. They are also analyzed in view of experimental data for graphite. Zero-point and thermal effects on the in-plane and real area of bilayer graphene are studied. The thermal expansion coefficient alpha(xy) of the in-plane area is negative at low temperatures and positive for T > 800 K. The minimum alpha(xy )is -6.6 x 10(-6) K-1 at T approximate to 220 K. Both in-plane (chi(xy)) and out-of-plane (chi(z)) compressibilities of graphene bilayers are found to increase for rising temperature, and turn out to be lower than that corresponding to monolayer graphene and higher than those found for graphite. At 300 K, we find for the bilayer chi(xy) = 9.5 x 10(-2) angstrom(2)/eV and chi(z) = 2.97 x 10(-2) GPa(-1). Results for the specific heat obtained from the simulations are compared with those given by a harmonic approximation for the vibrational modes. This approach is noticeably accurate at temperatures lower than 200 K.

【 授权许可】

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