论文部分内容阅读
通过非平衡态分子动力学方法,研究了锯齿形石墨烯纳米带中掺杂原子硼的两种不同位置排列(三角形硼掺杂和平行硼掺杂)对热导率和热整流的影响并从理论上分析了其变化的原因.研究表明这两种硼掺杂模型在不同温度下导致石墨烯纳米带热导率大约54%-63%的下降;同时发现平行硼掺杂结构对热传递的抑制作用强于三角形硼掺杂结构;硼掺杂结构降低热导率的作用随着温度的升高逐渐减小;三角形硼掺杂结构两个方向上的热导率值具有较大差异,这种结构下的热整流随着温度的上升呈现减弱的趋势;而平行硼掺杂结构两个方向上的热导率值近乎相等,热整流现象表现不明显.
By non-equilibrium molecular dynamics method, the effects of two different positions of boron doped atoms in the serrated graphene nanoribbons (triangular boron doping and parallel boron doping) on the thermal conductivity and thermal rectification were studied and from Theoretical analysis of the reasons for the change shows that the two boron-doped models at different temperatures lead to a decrease of about 54% -63% in the thermal conductivity of graphene nanoribbons. At the same time, The inhibition effect is stronger than that of triangular boron doped structure; the effect of boron doped structure to reduce thermal conductivity decreases with the increase of temperature; the thermal conductivity value of triangular boron doped structure has great difference in both directions, which The thermal rectification shows a weakened trend with the increase of temperature. The thermal conductivities of two parallel boron-doped structures are nearly equal, and the phenomenon of thermal rectification is not obvious.