A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)104-108
Journal / PublicationChemical Physics Letters
Online published21 Jan 2015
Publication statusPublished - 16 Feb 2015


We investigate the thermal conductivity of chemically functionalized bilayer graphene sheet by using molecular dynamics simulations, focusing on the effects of different functional groups and tensile strain. Our simulation results show that chemical functionalization leads to the reduction in the thermal conductivity of bilayer graphene sheet and the reduction is proportional to the coverage of functional groups. Unlike the pristine graphene sheet, the tensile strain can enhance the thermal conductivity of functionalized bilayer graphene sheet. The underlying mechanisms for the thermal conductivity change are elaborated via the vibrational density of states of the graphene sheets.