Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons*

Project supported by the National Natural Science Foundation of China (Grant No. 11504418), China Scholarship Council Scholarship Program (Grant No. 201706425053), and the Fundamental Research Funds for the Central Universities of China (Grant No. 2015XKMS075).

Wang Caiyun1, Lu Shuang2, Yu Xiaodong2, Li Haipeng2, 3, ‡
       

Calculated PDOS along the x direction of the atoms in the left and right segments for pristine ZGNR sheet and methyl group-functionalized ZGNR with different functionalization concentrations (ρ), respectively: (a) ρ = 0, (b) ρ = 0.025%, (c) ρ = 0.05%, (d) ρ = 0.1%. The top panel shows the left (red color) and right segments (blue color) at the two edges of the nanosheet. The mismatch between the two spectra indicates that phonon vibrations have scattered along the nanosheets.