Title: Effect of vacancy defects on the thermal conductivity of graphene nanoribbons: a molecular dynamics study

Authors: Xiao-Liang Wang; Fangwei Xie; Liqiang Zhang; Xifu Song; Tao Xi; Xialong Li; Xiuwen Yang; Ping Yang

Addresses: Laboratory of Materials and Micro-Structural Integrity, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Materials and Micro-Structural Integrity, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Materials and Micro-Structural Integrity, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China

Abstract: The reverse non-equilibrium molecular dynamics (RNEMD) has been performed to compute the thermal conductivity of armchair graphene nanoribbons (AGNRS) affected by vacancy defects. One- and two-atom vacancy defects are observed on the thermal conductivity of AGNRS. We find that one-atom vacancy defects can decrease the thermal conductivity significantly. Two-atom vacancy defects are located along the axial direction of AGNRS, and the thermal conductivity drops with the number of atoms between two-atom vacancies defects increasing. When two-atom vacancy defects are located along the longitudinal direction of AGNRS, the reduction of the thermal conductivity of AGNRS shows a pan shape.

Keywords: graphene nanoribbons; thermal conductivity; vacancy defects; molecular dynamics; simulation; nanotechnology.

DOI: 10.1504/IJMSI.2012.046185

International Journal of Materials and Structural Integrity, 2012 Vol.6 No.1, pp.26 - 35

Published online: 18 Sep 2014 *

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