Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons

• Published in: Journal of molecular modeling Vol. 19; no. 11; pp. 4781 - 4788
• Main Authors: Yang, Haiying, Tang, Yunqing, Gong, Jie, Liu, Yu, Wang, Xiaoliang, Zhao, Yanfang, Yang, Ping, Wang, Shuting
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2013
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry; Thermal conductivity; Nitrogen doping; Vacancy defects; Graphene nanoribbons
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-013-1937-2

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.