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磷烯是一种新型的二维半导体材料, 近年来得到了研究者们的广泛关注. 通过分子动力学模拟对磷烯在剪切形变下的力学和热学性能进行了系统探究. 磷烯的剪切力学呈现出各向同性的特点, 沿扶手椅与锯齿方向的剪切模量均约为22 GPa. 磷烯的断裂强度和极限应变对温度十分敏感, 高温会显著削弱磷烯抗剪切形变的能力. 无应变时磷烯沿锯齿与扶手椅方向热导率的各向异性比为2.83. 当对磷烯施加剪切应变时, 磷烯沿扶手椅方向的热导率随着剪切应变的增大而减小, 但是剪切应变对磷烯锯齿方向热导率的影响则相对较弱. 通过对磷烯的声子态密度分析发现, 剪切形变主要对其柔性声子模式的振动特性具有显著影响, 使高频声子发生了红移. 同时, 剪切形变的存在会严重改变晶格的非简谐振动, 继而在不同程度上对磷烯声子间的散射产生重要的影响. 磷烯声子态密度的改变以及声子散射通道的变化共同决定了其在剪切形变下的导热特性.Phosphorene, a new two-dimensional material beyond graphene, has received increasing attention in recent years owing to its superior physical properties of significant utility. Herein we carry out molecular dynamics simulations to systematically study the mechanical and thermal properties of phosphorene under shear loadings. It is found that the shear modulus of phosphorene is about 22 GPa in both the armchair direction and zigzag direction. The fracture strength and ultimate strain of phosphorene can be significantly reduced owing to stronger thermal vibrations of atoms at a higher temperature. The thermal conductivity of pristine phosphorene at room temperature is obtained, specifically, it is 18.57 W·m–1·K–1 along the armchair direction and 52.52 W·m–1·K–1 in the zigzag direction. When either an armchair- or a zigzag-oriented shear strain is applied, the armchair-oriented thermal conductivity decreases monotonically with the strain increasing. Whereas the zigzag-oriented thermal conductivity exhibits a non-monotonic behavior. The strain-induced redshift occurs in the high-frequency phonons of out-of-plane flexural modes in the phonon density of states of the sheared phosphorene. In addition, the buckled structure of phosphorene will lead the deformation characteristics under the shear strain differ from those of the planar structure such as graphene, which has a significant influence on the lattice anharmonicity and phonon scattering. It is believed that the interplay between the shift of phonon density of states and the change of phonon scattering channels results in the unique thermal transport behavior of phosphorene under shear deformation. The findings provide an insight into the understanding of the mechanical and thermal properties of phosphorene, and have significance for the future applications in phosphorene-based novel devices.
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Keywords:
- phosphorene /
- shear deformation /
- thermal conductivity /
- molecular dynamics
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图 1 磷烯的原子结构 (a) 侧视图; (b) 俯视图
Fig. 1. Atomic configuration of phosphorene: (a) Side view; (b) top view.
图 2 不同温度下磷烯的剪切应力-应变曲线 (a)扶手椅方向; (b)锯齿方向
Fig. 2. Stress-strain curves of phosphorene at different temperatures for shear deformation: (a) Armchair direction; (b) zigzag direction
图 3 不同温度下磷烯的剪切性能 (a)断裂强度随温度的变化; (b) 极限应变随温度的变化
Fig. 3. Shear properties of phosphorene at different temperatures: (a) Fracture strength versus temperature; (b) ultimate strain versus temperature.
图 4 磷烯沿扶手椅和锯齿方向上的热导率 (a) 热导率随长度的变化; (b) 热导率倒数与长度倒数之间的关系
Fig. 4. Thermal conductivities of phosphorene in the armchair or zigzag directions: (a) Thermal conductivities versus length; (b) inverse of thermal conductivities as a function of inverse of length.
图 5 (a) 磷烯沿扶手椅方向的热导率与剪切应变的关系; (b) 磷烯沿锯齿方向的热导率与剪切应变的关系
Fig. 5. Thermal conductivities of phosphorene in the (a) armchair and (b) zigzag directions under shear strain.
图 6 剪切形变下磷烯的面内(上图)与面外(下图)声子态密度 (a) 扶手椅方向; (b)锯齿方向
Fig. 6. In-plane (upper panel) and out-of-plane (lower panel) phonon density of states of phosphorene under shear deformation: (a) Armchair direction; (b) zigzag direction.
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[1] Geim A K 2009 Science 324 1530
Google Scholar
[2] Xu M, Liang T, Shi M, Chen H 2013 Chem. Rev. 113 3766
Google Scholar
[3] Cai Z, Liu B, Zou X, Cheng H M 2018 Chem. Rev. 118 6091
Google Scholar
[4] Lin Y, Connellb J W 2012 Nanoscale 4 6908
Google Scholar
[5] Manzeli S, Ovchinnikov D, Pasquier D, Yazyev O V, Kis A 2017 Nat. Rev. Mater. 2 17033
Google Scholar
[6] Balendhran S, Walia S, Nili H, Sriram S, Bhaskaran M 2015 Small 11 640
Google Scholar
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Google Scholar
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Google Scholar
[9] Akinwande D, Petrone N, Hone J 2014 Nat. Commun. 5 5678
Google Scholar
[10] Novoselov K S, Mishchenko A, Carvalho A, Neto A H C 2016 Science 353 aac9439
Google Scholar
[11] Bonaccorso F, Colombo L, Yu G, Stoller M, Tozzini V, Ferrari A C, Ruoff R S, Pellegrini V 2015 Science 347 1246501
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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