东南大学学报（英文版）2018，Vol.34Issue(1)：43-47,5.DOI:10.3969/j.issn.1003-7985.2018.01.007
单层黑磷拉伸热导率的分子动力学模拟
Molecular dynamics simulations of strain-dependent thermal conductivity of single-layer black phosphorus
摘要
Abstract
Classical molecular dynamics(MD) simulations are performed to investigate the effects of mechanical strain on the thermal conductivity of single-layer black phosphorus(SLBP) nanoribbons along different directions at room temperature. The results show that the tensile strain affects the thermal conductivity of nanoribbons by changing the phonon density of state (DOS) and mean free path (MFP). The thermal conductivity shows a sharp enhancement with the tensile strain applied along the armchair direction, while it increases slowly with the strain applied along the zigzag direction. This phenomenon can be mainly explained by effects of the phonon DOS and MFP. The increasing strain along the armchair direction weakens DOS and strengthens MFP clearly. However, when it comes to the increasing strain along the zigzag direction, DOS enhances significantly while MFP decreases slightly. The findings explore the relationship between the tensile strain and the thermal conductivity reasonably and can provide a reliable method to estimate the MFP of black phosphorus.关键词
分子动力学/单层黑磷/应变/热导率/声子态密度/平均自由程Key words
molecular dynamics/single-layer black phosphorus/strain/thermal conductivity/phonon density of state/mean free path分类
通用工业技术引用本文复制引用
吴君炜,陶毅,陈辰,陈岳文,陈云飞..单层黑磷拉伸热导率的分子动力学模拟[J].东南大学学报（英文版）,2018,34(1):43-47,5.基金项目
The National Natural Science Foundation of China(No.51575104). （No.51575104）
