离子辐照对磷烯热导率的影响及其机制分析

郑翠红; 杨剑; 谢国锋; 周五星; 欧阳滔

doi:10.7498/aps.71.20211857

摘要

通过离子辐照产生缺陷, 可以非常有效地调控磷烯诸多物理性质. 本文应用分子动力学方法模拟离子辐照磷烯的过程, 给出了缺陷的形成概率与入射离子能量、离子种类以及离子入射角度之间的关系, 并且应用非平衡态分子动力学计算辐照后磷烯热导率的变化. 以缺陷形成概率为切入点, 系统地研究了辐照离子的能量、辐照剂量、离子的种类以及离子的入射角度对磷烯热导率的影响. 应用晶格动力学方法研究了空位缺陷对磷烯声子参与率的影响, 并计算了声子局域模式的空间分布. 基于量子微扰和键弛豫理论, 指出空位缺陷明显降低磷烯热导率的最重要物理机制是空位缺陷附近的低配位原子对声子强烈散射. 本文研究可为缺陷工程调控磷烯的热输运性质提供理论参考.

关键词:

磷烯 /
离子辐照 /
空位缺陷 /
热导率

Abstract

Defects produced by ion irradiation can effectively modulate many physical properties of phosphorene. In this paper, the molecular dynamics method is used to simulate the ion irradiation process of phosphorene. The relations between the formation probability of defects and the energy of incident ions, ion species and incident angle of ions are revealed. The non-equilibrium molecular dynamics simulation is used to calculate the thermal conductivity of irradiated phosphorene. The effects of the energy of ions, the irradiation dose, the type of ions and the incident angle of ions on the thermal conductivity of phosphorene are systematically investigated. The influence of the vacancies on the phonon participation rate of phosphorene is studied by lattice dynamics method, and the spatial distribution of localized modes is demonstrated. According to the quantum-mechanical perturbation theory and bond relaxation theory, we point out that the dominant physical mechanism of vacancy defects which significantly reduce the thermal conductivity of phosphorene is the strong scattering of phonons by the low-coordinated atoms near the vacancies. This study provides a theoretical basis for tuning the heat transport properties of phosphorene by defect engineering.

Keywords:

作者及机构信息

1.
湖南科技大学材料科学与工程学院, 新能源储存与转换先进材料湖南省重点实验室, 湘潭　411201

2.
湘潭大学物理与光电工程学院, 湘潭　411105

通信作者: 谢国锋, xieguofeng@hnust.cn

基金项目: 国家自然科学基金(批准号: 11874145)资助的课题.

Authors and contacts

1.
Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion, School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China

2.
School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China

Corresponding author: Xie Guo-Feng, xieguofeng@hnust.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11874145)

文章全文

参考文献

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施引文献

图 1 (a) 离子辐照黑磷模拟示意图, 黑色的原子层为黑磷模型, 黄色小球代表辐照的离子; (b) 计算磷烯热导率的MP模拟方法示意图

Fig. 1. (a) Schematic diagram of ions irradiation black phosphorus simulation, the black atomic layer is the black phosphorus model, the yellow balls represent the irradiated ions; (b) schematic diagram of MP simulation method for calculating the thermal conductivity of phosphene.

下载: 全尺寸图片幻灯片

图 2 反射、穿透以及损伤的发生概率与入射质子能量之间的关系

Fig. 2. Probability of occurrence versus kinetic energy of protons for reflection, transmission, and damage events.

下载: 全尺寸图片幻灯片

图 3 不同离子对磷烯造成损伤的概率与入射离子能量之间的关系

Fig. 3. Relationship between the probability of damage and the incident energy of different ions.

下载: 全尺寸图片幻灯片

图 4 不同入射能量下, 磷烯损伤概率与入射角度之间的关系

Fig. 4. Relationship between the probability of damage and the incident angle in case of different kinetic energy of protons.

下载: 全尺寸图片幻灯片

图 5 不同辐照剂量下, 磷烯热导率与入射质子能量之间的关系

Fig. 5. Thermal conductivity of phosphorene versus kinetic energy of incident protons at different irradiation dose.

下载: 全尺寸图片幻灯片

图 6 不同离子的辐照下, 磷烯的热导率与入射离子能量之间的关系

Fig. 6. Thermal conductivity of phosphorene versus kinetic energy of different ions.

下载: 全尺寸图片幻灯片

图 7 不同能量下, 磷烯的热导率与质子入射角度之间的关系

Fig. 7. Thermal conductivity of phosphorene versus incident angle in case of different kinetic energy of protons.

下载: 全尺寸图片幻灯片

图 8 没有缺陷的磷烯、以及空位缺陷浓度分别为1.2%和3.2%的磷烯振动模式参与率

Fig. 8. The participation ratios of each vibrational eigen-mode for pristine phosphorene and phosphorene with 1.2% and 3.2% vacancies.

下载: 全尺寸图片幻灯片

图 9 空位缺陷磷烯局域化振动模式的空间分布图, X, Y位置的颜色代表该位置的局域化程度

Fig. 9. The spatial distribution of localized modes for vacancy-defected phosphorene; the color of X, Y corresponds to the magnitude of localization at that position (X, Y ).

下载: 全尺寸图片幻灯片

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva S V, Firsov A A 2004 Science 306 5695
[2]	Qiao J, Kong X, Hu Z X, Yang F, Ji W 2014 Nat. commun. 5 4475 Google Scholar
[3]	Xia F, Wang H, Jia Y 2014 Nat. Commun. 5 1
[4]	Li L, Yu Y, Ye G J, Ge Q, Ou X, Wu H, Feng D, Chen X H, Zhang Y 2014 Nat. Nanotech. 9 372
[5]	Zeng Y J, Feng Y X, Tang L M, Chen K Q 2021 Appl. Phys. Lett. 118 183103 Google Scholar
[6]	Cui C, Ouyang T, Tang C, He C, Li J, Zhang C, Zhong J 2021 Carbon 176 52 Google Scholar
[7]	Chen X K, Hu X Y, Jia P, Xie Z X, Liu J 2021 Int. J. Mech. Sci. 206 106576 Google Scholar
[8]	Zhou W X, Cheng Y, Chen K Q, Xie G F, Wang T, Zhang G 2020 Adv. Funct. Mater. 30 1903829 Google Scholar
[9]	Haskins J, Kınacı A, Sevik C, Sevinçli H, Cuniberti G, Cağın T 2011 Acs. Nano. 5 3779 Google Scholar
[10]	Chen J H, Cullen W G, Jang C, Fuhrer M S, Williams E D 2009 Phys. Rev. Lett. 102 236805 Google Scholar
[11]	Guo Y, Robertson J 2015 Sci. Rep. 5 14165 Google Scholar
[12]	Ziletti A, Carvalho A, Campbell D K, Coker D F, Castro Neto A H 2015 Phys. Rev. Lett. 114 046801 Google Scholar
[13]	Yuan S, Rudenko A N, Katsnelson M I 2015 Phy. Rev. B 91 115436 Google Scholar
[14]	Qin G, Yan Q B, Qin Z, Yue S Y, Cui H J, Zheng Q R, Su G 2014 Sci. Rep. 4 6946 Google Scholar
[15]	Ong Z Y, Cai Y, Zhang G, Zhang Y W 2014 J. Phys. Chem. C 118 43
[16]	Xu W, Zhu L, Cai Y, Zhang G, Li B 2015 J. Appl. Phys. 1172 14308
[17]	Jiang J W 2015 Nanotechnology 26 315706 Google Scholar
[18]	Ziegler J F, Biersack J P, Littmark U 1985 The Stopping and Range of Ions in Matter (New York: Pergamon Press) pp93–129
[19]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[20]	Zhang H, Zhou T, Xie G F, Cao J X, Yang Z 2014 Appl. Phys. Lett. 104 241908 Google Scholar
[21]	Müllerplathe F 1997 J. Chem. Phys. 106 6082 Google Scholar
[22]	Bellido E P, Seminario J M 2012 J. Phys. Chem. C 116 4044 Google Scholar
[23]	Lehtinen O, Dumur E, Kotakoski J, Krasheninnikov A V, Nordlund K, Keinonen J 2011 Nucl. Instrum. Meth. Phys. Res. B 269 1327 Google Scholar
[24]	Schelling P K, PhillpotS R 2001 J. Am. Ceram. Soc. 84 2997 Google Scholar
[25]	Wang Y, Qiu B, Ruan X 2012 Appl. Phys. Lett. 101 013101 Google Scholar
[26]	Klemens P G 1955 Proc. Phys. Soc. A 68 1113 Google Scholar
[27]	Pauling L 1947 J. Am. Chem. Soc. 69 542 Google Scholar
[28]	Sun C Q 2007 Prog. Solid State Chem. 35 1 Google Scholar
[29]	Liu Y H, Yang X X, Bo M L, Zhang X, Liu X J, Sun C Q, Huang Y L 2016 J. Raman Spectrosc. 47 1304 Google Scholar
[30]	Klemens P G 1958 Solid State Phys. 7 1
[31]	Huang W J, Sun R, Tao J, Menard L D, Nuzzo R G, Zuo J M 2008 Nat. Mater. 7 308 Google Scholar
[32]	Crespi V H, Chopra N G, Cohen M L, Zettl A, Louie S G 1996 Phys. Rev. B 54 5927 Google Scholar

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离子辐照对磷烯热导率的影响及其机制分析