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[1] Wu Junwei, Tao Yi, Chen Chen, et al. Molecular dynamics simulations of strain-dependent thermalconductivity of single-layer black phosphorus [J]. Journal of Southeast University (English Edition), 2018, 34 (1): 43-47. [doi:10.3969/j.issn.1003-7985.2018.01.007]
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Molecular dynamics simulations of strain-dependent thermalconductivity of single-layer black phosphorus()
单层黑磷拉伸热导率的分子动力学模拟
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Journal of Southeast University (English Edition)[ISSN:1003-7985/CN:32-1325/N]

Volumn:
34
Issue:
2018 1
Page:
43-47
Research Field:
Materials Sciences and Engineering
Publishing date:
2018-03-20

Info

Title:
Molecular dynamics simulations of strain-dependent thermalconductivity of single-layer black phosphorus
单层黑磷拉伸热导率的分子动力学模拟
Author(s):
Wu Junwei1;  2;  Tao Yi1;  2;  Chen Chen1;  2;  Chen Yuewen1;  Chen Yunfei1;  2
1School of Mechanical Engineering, Southeast University, Nanjing 211189, China
2Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, Southeast University, Nanjing 211189, China
吴君炜1;  2;  陶毅1;  2;  陈辰1;  2;  陈岳文1;  陈云飞1;  2
1东南大学机械工程学院, 南京 211189; 2东南大学江苏省微纳生物医疗器械设计与制造重点实验室, 南京 211189
Keywords:
molecular dynamics;  single-layer black phosphorus;  strain;  thermal conductivity;  phonon density of state;  mean free path
分子动力学;  单层黑磷;  应变;  热导率;  声子态密度;  平均自由程
PACS:
TB383
DOI:
10.3969/j.issn.1003-7985.2018.01.007
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.
采用经典的分子动力学方法研究室温下机械应变对单层黑磷纳米带在不同方向上热导率的影响.结果表明, 机械应变通过改变声子态密度和平均自由程从而影响纳米带热导率.施加在扶手椅型方向上的应变使得声子态密度的峰值略微降低, 而平均自由程显著增加, 导致纳米带的热导率在应变的作用下显著提高.在锯齿型方向上, 应变作用使得态密度峰值增强而自由程却略微下降, 导致纳米带热导率增加相对缓慢.该发现不仅探究了机械应变与热导率之间的关系, 同时也提供了一种能够可靠地估计黑磷声子平均自由程的方法.

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Memo

Memo:
Biographies: Wu Junwei(1993—), male, graduate; Chen Yunfei(corresponding author), male, doctor, professor, yunfeichen@seu.edu.cn.
Foundation item: The National Natural Science Foundation of China(No.51575104).
Citation: Wu Junwei, Tao Yi, Chen Chen, et al. Molecular dynamics simulations of strain-dependent thermal conductivity of single-layer black phosphorus [J].Journal of Southeast University(English Edition), 2018, 34(1):43-47.DOI:10.3969/j.issn.1003-7985.2018.01.007.
Last Update: 2018-03-20