Abstract:
:A systematic investigation of the thermal conductivity of zigzag graphene nanoribbons (ZGNRs) doped with nitrogen and containing a vacancy defect was performed using reverse nonequilibrium molecular dynamics (RNEMD). The investigation showed that the thermal conductivity of the ZGNRs was significantly reduced by nitrogen doping. The thermal conductivity dropped rapidly when the nitrogen doping concentration was low. Also, the presence of a vacancy defect was found to significantly decrease the thermal conductivity. Initially, as the vacancy moved from the heat sink to the heat source, the phonon frequency and the phonon energy increased, and the thermal conductivity decreased. When the distance between the vacancy in the ZGNR and the edge of the heat sink reached 2.214 nm, tunneling began to occur, allowing high-frequency phonons to pass through the vacancies and transfer some energy. The curve of the thermal conductivity of the ZGNRs versus the vacancy position was found to be pan-shaped, with the thermal conductivity of the ZGNRs controlled by the phonon. These findings could be useful when attempting to control heat transfer on the nanoscale using GNR-based thermal devices.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Yang H,Tang Y,Gong J,Liu Y,Wang X,Zhao Y,Yang P,Wang Sdoi
10.1007/s00894-013-1937-2subject
Has Abstractpub_date
2013-11-01 00:00:00pages
4781-8issue
11eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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