Molecular dynamics simulations of strain-dependent thermal conductivity of single-layer black phosphorus

作     者：Wu Junwei Tao Yi Chen Chen Chen Yuewen Chen Yunfei 吴君炜;陶毅;陈辰;陈岳文;陈云飞

作者机构：School of Mechanical EngineeringSoutheast University’Nanjing 211189China Jiangsu Key Laboratory for Design and Manufacture of Mcro-Nano Biomedcal InstrumentsSoutheast UniversityNanjing 211189China 

基　　金：The National Natural Science Foundation of China(No.51575104) 

出 版 物：《Journal of Southeast University(English Edition)》 (东南大学学报（英文版）)

年 卷 期：2018年第34卷第1期

页      码：43-47页

摘      要：Classical molecular dynamics(MD)simulations ae performed to investigate the effects of mechanical strain on the thermal conductivity of single-layer black phosphorus(SLBP)nanoribbons along different directions at room *** results show that the tensile strain afects the thermal conductivity of nanoribbons by changing thephonon density of state(DOS)and mean free path(M FP).The thermal conductivity shows a sharp enhancement with the tensile strain applied along the armchai diection,while it increases slowly with the strain applied along the zigzag *** phenomenon cm be mainly explained by effects of the phonon DOS and *** increasing strain along the armchai direction weakens DOS and strengthens MFP ***,when it comes to the increasing strain along the zigzag deection DOS enliances significantly while MFP decreases *** 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.

主 题 词：molecular dynamics smgle-layer black phosphorus strain thermal conductivity phonon density of state mean free path 

学科分类：0810[工学-土木类] 07[理学] 070205[070205] 08[工学] 080501[080501] 0805[工学-能源动力学] 0812[工学-测绘类] 0702[理学-物理学类] 

核心收录：

D　O　I：10.3969/j.issn.1003-7985.2018.01.007

馆 藏 号：203286097...