Both edge substitution effects on thermal conductivity of armchair graphene nanoribbons under tensile strain: From equilibrium molecular dynamics simulations

KH Ryu and NC Ri and JC Kim and SI Ri, CHEMICAL PHYSICS LETTERS, 857, 141716 (2024).

DOI: 10.1016/j.cplett.2024.141716

Thermal conductivity and phonon spectra change of graphene nanoribbon as function of both side edges substitution and strain is investigated using equilibrium molecular dynamics. Under small strain, the edge's partial substitution by graphane plays effect role to change the phonon mode of GNR. Under large tensile strain, reduction ratio of thermal conductivity is the largest in case of fluorographane hybrid and the smallest in case of graphane hybrid. Especially, under 16 % strain, the thermal conductivity of GNR is reduced until 13 % by edges substitution of graphane. The phonon spectra shift peaks towards low frequency at high frequency range (>50 THz).

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