Thermal conductivity of graphene nanoribbons with defects and nitrogen doping

• Published in: Reactive & functional polymers Vol. 79; pp. 29 - 35
• Main Authors: Yang, Haiying, Tang, Yunqing, Liu, Yu, Yu, Xingang, Yang, Ping
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 01.06.2014; Elsevier
• Subjects: Circuit design; Circuits design; Condensed matter: structure, mechanical and thermal properties; Defects; Doping; Exact sciences and technology; Graphene; Graphene nanoribbon; Heat transfer; Lattice dynamics; Nanostructure; Nitrogen doping; Nonelectronic thermal conduction and heat-pulse propagation in solids; thermal waves; Phonons in low-dimensional structures and small particles; Physics; Six-atom defect; Thermal conductivity; Thermal management; Transport properties of condensed matter (nonelectronic); Thermal conductivity; Nitrogen doping; Six-atom defect; Circuits design; Graphene nanoribbon; Impurity distribution; Vacancies; Impurity density; Doping; Molecular dynamics method; Nanotape; Phonon density of states; Defects; Graphene; Nitrogen additions
• ISSN: 1381-5148
• DOI: 10.1016/j.reactfunctpolym.2014.03.006

Thermal conductivity of defective graphene nanoribbons doped with nitrogen for different distributions around the defect edge at nanoscale is investigated using the reverse non-equilibrium molecular dynamics (RNEMD) method, which explores ways to improve thermal management. In addition, thermal conductivity of graphene nanoribbons with both defects and nearby nitrogen doping is investigated in comparison to that of nanoribbons with defects alone. The simulation results are analyzed from three perspectives: phonon match, concentration of N doping, and distribution of N doping. This approach reveals that a coupling effect is the cause of the observed results. Nitrogen doped graphene nanoribbons (both perfect and defective variants) perform better with thermal management than do graphene nanoribbons with defects alone, which is of considerable interest. Based on these investigations, a guide for graphene-interconnected circuits design is implied.