eprintid: 10051709 rev_number: 19 eprint_status: archive userid: 608 dir: disk0/10/05/17/09 datestamp: 2018-07-05 14:07:30 lastmod: 2022-01-16 01:36:19 status_changed: 2018-07-05 14:07:30 type: article metadata_visibility: show creators_name: Namsani, S creators_name: Singh, JK title: Enhancement of Thermal Energy Transport across the Gold-Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study ispublished: pub divisions: UCL divisions: B04 divisions: C05 note: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. abstract: Graphene–metal nanocomposites are promising materials to address the heat dissipation problems in nanoscale electronic and computing devices. A low resistance interface between metal and graphene contact is crucial for the development of highly efficient nanodevices. In this direction, we have investigated the thermal conductance (TC) across the gold–graphene interface for various thicknesses of the graphene layer and temperatures using molecular dynamics (MD) simulations. The TC is found to decrease with the increase in graphene layer number from one to three. Further increase in the number of layers has no effect on the TC. The TC is also found to increase monotonously with the temperature in the range from 50 to 300 K. However, there is no effect of temperature on TC beyond 300 K. In order to enhance the TC value, we have investigated the thermal transport in the defect mediated gold–graphene interface for various defect sizes and defect densities. TC is found to increase significantly with the increase in the vacancy defect size and density of defects in the graphene sheet. The TC obtained for graphene containing defects of size 2.24 and 3.16 Å at 300 K is found to be 5 and 26% higher than the TC obtained for defect free graphene. The vibrational density of states (VDOS) of interface forming materials shows that the defects in the graphene sheet enhance the out-of-plane low frequency vibrational modes within graphene. This process facilitates high vibrational coupling between the gold and graphene, and enhances the heat transfer across the interface. This demonstrates that the TC across the gold–graphene interface can be tuned by adjusting the defect vacancy size and density of the defects. date: 2018-02-01 date_type: published publisher: AMER CHEMICAL SOC official_url: http://dx.doi.org/10.1021/acs.jpcc.7b09643 oa_status: green full_text_type: other language: eng primo: open primo_central: open_green article_type_text: Article verified: verified_manual elements_id: 1534716 doi: 10.1021/acs.jpcc.7b09643 lyricists_name: Namsani, Sadanandam lyricists_id: SNAMS65 actors_name: Namsani, Sadanandam actors_id: SNAMS65 actors_role: owner full_text_status: public publication: Journal Of Physical Chemistry C volume: 122 number: 4 pagerange: 2113-2121 pages: 9 issn: 1932-7447 citation: Namsani, S; Singh, JK; (2018) Enhancement of Thermal Energy Transport across the Gold-Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study. Journal Of Physical Chemistry C , 122 (4) pp. 2113-2121. 10.1021/acs.jpcc.7b09643 <https://doi.org/10.1021/acs.jpcc.7b09643>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/10051709/1/TBC_AuG_JPCC.pdf