School of Materials Science and Engineering, Jiangsu University, Zhenjiang, 212013, People's Republic of China.
J Mol Model. 2013 Nov;19(11):4781-8. doi: 10.1007/s00894-013-1937-2. Epub 2013 Sep 7.
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.
采用反向非平衡分子动力学（RNEMD）方法系统研究了掺杂氮且存在空位缺陷的锯齿型石墨烯纳米带（ZGNRs）的热导率。研究表明，氮掺杂显著降低了 ZGNRs 的热导率。当氮掺杂浓度较低时，热导率迅速下降。此外，还发现空位缺陷的存在显著降低了热导率。最初，随着空位从散热器向热源移动，声子频率和声子能量增加，热导率降低。当 ZGNR 中的空位与散热器边缘之间的距离达到 2.214nm 时，开始发生隧道效应，使高频声子能够通过空位并传递一些能量。发现 ZGNRs 热导率与空位位置的关系呈盘形曲线，ZGNRs 的热导率由声子控制。在使用基于 GNR 的热设备在纳米尺度上控制热传递时，这些发现可能会很有用。
