单层MoSSe力学性质的分子动力学模拟研究

张宇航; 李孝宝; 詹春晓; 王美芹; 浦玉学

doi:10.7498/aps.72.20221815

摘要

硫硒化钼(MoSSe)是一种新型二维“双面神”半导体材料, 具有丰富的物理、化学、力学与电学性质. 本文基于Stillinger-Weber势函数, 采用分子动力学模拟方法对不同温度下的完美和含晶界MoSSe单层结构展开详细的力学行为分析. 结果表明: 完美单层MoSSe结构的力学性能呈现明显的各向异性; 在单向拉伸作用下, 其杨氏模量、强度极限和极限应变均随温度的升高而降低; 当温度低于100 K时, 沿锯齿形手性方向受拉伸作用的单层MoSSe结构发生由六环蜂窝相向四方相的相变, 新四方相的杨氏模量约为原相结构的1.3倍且强度显著提升; 当温度高于100 K时, 沿锯齿形手性方向拉伸呈现脆性断裂; 含晶界单层MoSSe结构受拉伸作用首先在晶界处产生裂缝, 并逐步扩展至整个结构后断裂. 锯齿形偏向晶界结构的强度随倾斜角度的增大而降低, 扶手椅形偏向晶界结构也呈下降趋势. 本研究对基于单层MoSSe的电子器件的强度设计和性能优化具有重要指导意义.

关键词:

Abstract

This work systematically studies the mechanical responses of a novel semiconducting Janus MoSSe monolayer subjected to uniaxial tensile loadings by molecular dynamics simulations. It is found that the Janus MoSSe monolayer shows clearly anisotropic responses along armchair direction and the zigzag direction. The phase transition behavior is observed when the Janus MoSSe monolayer is under the action of tension along the zigzag direction at temperatures below 100 K, while it does not exist in any other conditions. The Young’s modulus, ultimate strength and ultimate strain decrease with temperature increasing. Particularly, the ductile-to-brittle fracture behavior is observed when uniaxial tension is applied along the zigzag direction depending on temperatures. The underline fracture mechanism is analyzed. Moreover, mechanical properties of Janus MoSSe monolayer with various grain boundaries are also carefully explored. It is found that the ultimate strength and ultimate strain depend more sensitively on narrow grains than on those wider ones. The crack is initialized near the grain boundaries and propagates along the direction almost perpendicular to the grain boundaries. The findings of this work may shed light on design and optimization of nanoscale electronic devices based on the Janus MoSSe monolayers.

Keywords:

作者及机构信息

合肥工业大学, 土木与水利工程学院, 合肥　230009

通信作者: 李孝宝, xiaobaoli@hfut.edu.cn

基金项目: 安徽省自然科学基金(批准号: 2208085MA17, 2208085ME129)和中央高校基本科研业务费专项资金(批准号: PA2021KCPY0029)资助的课题.

Authors and contacts

School of Civil Engineering, Hefei University of Technology, Hefei 230009, China

Corresponding author: Li Xiao-Bao, xiaobaoli@hfut.edu.cn

Funds: Project supported by the Anhui Provincial Natural Science Foundation, China (Grant Nos. 2208085MA17, 2208085ME129), and the Fundamental Research Funds for the Central Universities (Grant No. PA2021KCPY0029 ).

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施引文献

图 1 单层MoSSe的原子结构模型(左侧为俯视图, 右侧为侧视图), 蓝色、淡灰色和淡黄色球分别代表钼(Mo)原子, 硒(Se)原子和硫(S)原子

Fig. 1. Top (left panel) and side views (right panel) of atomic structure of the Janus MoSSe monolayer. The blue, light gray and light yellow balls represent Mo, Se and S atoms, respectively.

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图 2 完美单层MoSSe在1—800 K温度下沿(a) AC向和 (b) ZZ向受拉伸作用的应力-应变曲线

Fig. 2. Stress-strain curves for perfect Janus MoSSe monolayer subjected to uniaxial tension along AC and ZZ directions respectively, at temperatures between 1 and 800 K.

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图 3 (a) 完美单层MoSSe结构的杨氏模量对温度的依赖规律; (b) 热膨胀系数的拟合

Fig. 3. (a) Temperature effect on Young’s modulus of perfect Janus MoSSe monolayer under uniaxial tension along AC and ZZ directions, respectively; (b) thermal expansion coefficients.

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图 4 (a) 完美单层MoSSe在1 K温度下沿AC向受拉的应力-应变曲线, 以及(b) 18.96%, (c) 18.97% 和(d) 19.16%应变状态下的原子结构演变与应力分布图

Fig. 4. (a) Stress-strain curve for perfect Janus MoSSe monolayer under tension along AC direction at 1 K; atomic snapshot and associated stress distribution under each strain state of (b) 18.96%, (c) 18.97%, and (d) 19.16%.

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图 5 单层MoSSe在1 K温度下沿ZZ向受拉伸作用应力-应变曲线(a), 以及(b) 22.4%, (c) 33.9%, (d) 35.0%, (e) 44.0% 和 (f) 53.0%应变状态下的原子结构与相应的应力分布图

Fig. 5. (a) Stress-strain curve for perfect Janus MoSSe monolayer under tension along ZZ direction at 1 K; atomic snapshot and associated stress distribution under strain states of (b) 22.4%; (c) 33.9%; (d) 35.0%; (e) 44.0% and (f) 53.0%.

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图 6 (a) 沿锯齿形向受单轴拉伸作用下对应的最优结构; 此处仅展示相变前后几种应变状态所对应的结构(b) 沿扶手椅向受单轴拉伸作用下对应的最优结构

Fig. 6. Taking a few snapshots of MoSSe monolayer under uniaxial strain states as examples: (a) Relaxed structures under uniaxial strain along zigzag direction before and after phase transtion; (b) relaxed structures under uniaxial strain along armchair direction.

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图 7 (a) 300 K 温度下沿锯齿形向受拉伸作用应力-应变曲线和对应特殊应变状态下(14.7%, 14.8%和15.5%)的原子构型图(b)—(d)

Fig. 7. (a) Stress-strain curve of MoSSe monoalayer when subjected to tension along ZZ direction at 300 K and associated snapshots at strains of (b) 14.7%, (c) 14.8 % and (d) 15.5%.

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图 8 完美单层MoSSe沿AC和ZZ方向在拉伸作用下随温度的变化趋势　(a)强度极限; (b)极限应变

Fig. 8. Perfect Janus MoSSe monolayer under uniaxial tension along both AC and ZZ directions at various temperatures: (a) The ultimate strength; (b) ultimate strain.

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图 9 1 K温度下　(a) 完美单层MoSSe结构, (b) 10% 的Se原子被去除, (c) 20%的Se原子被去除, (d) 50%的Se原子被替换为S原子和 (e) 全部Se原子被S原子替换即本征对称MoS₂, 经过400 ps的弛豫平衡后原子形貌

Fig. 9. Atomic snapshots of (a) perfect MoSSe monolayer, (b) 10% Se atoms removed, (c) 20% Se atoms removed, (d) 50% Se atoms replaced by S atoms and (e) 100% Se atoms replaced by S atoms, i.e. MoS₂ monolayer, after 400 ps equilibrium simulation time at 1 K

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图 10 1 K温度下　(a) 完美单层MoSSe结构; (b) 单层MoS₂结构经过400 ps弛豫平衡后变形的计算

Fig. 10. The deformations of (a) perfect MoSSe monolayer and (b) perfect MoS₂ monolayer calculated after equilibrium simulation time of 400 ps at 1 K.

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图 11 (a) 扶手椅形方向(0°)、锯齿形方向(60°)和晶界倾斜角度定义示意图; 3种含镜像对称晶界的单层MoSSe结构 (b) 晶界倾斜角为13.2°; (c) 晶界倾斜角为16.4°; (d) 晶界倾斜角21.8°; 两种非镜像对称晶界的MoSSe (e) 晶界倾斜角为32.2°; (f) 晶界倾斜角为38.2°

Fig. 11. (a) Definition diagram of armchair (0°), zigzag (60°) directions and other tilt angles; grain boundary structures with tilt angles (b) 13.2°, (c) 16.4°, (d) 21.8°, (e) 32.2° and (f) 38.2°.

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图 12 不同温度下4种镜像对称晶界MoSSe　(a) 倾斜角为5.0°, (b) 倾斜角为13.2°, (c) 倾斜角为16.8°和(d) 倾斜角为21.8°; 4种镜像非对称晶界MoSSe (e) 倾斜角为32.2°, (f) 倾斜角为38.2°, (g) 倾斜角为49.6°和(h) 倾斜角为54.3°的应力-应变曲线

Fig. 12. Stress-strain curves for Janus MoSSe monolayer with four kinds of symmetric grain boundaries with tilt angles of (a) 5.0°, (b) 13.2°, (c) 16.8° and (d) 21.8°, and four kinds of asymmetric grain boundaries with tilt angles of (e) 32.2°, (f) 38.2°, (g) 49.6° and (h) 54.3° at various temperatures.

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图 13 晶界间宽度为15 nm, 倾斜角度为38.2°的结构受20%拉伸应变模拟时刻的原子结构

Fig. 13. Snapshot of Janus MoSSe monolayer with GB of tilt angle of 38.2° and width of 15 nm when subjected to 20% strain.

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图 14 含不同晶界结构的单层MoSSe杨氏模量对温度的依赖性

Fig. 14. The temperature effect on Young’s modulus of Janus MoSSe monolayer with various grain boundaries.

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图 15 含不同晶界结构的单层MoSSe的(a) 强度极限、(b) 极限应变对温度的依赖性

Fig. 15. The temperature effect on Janus MoSSe monolayer with various grain boundaries: (a) Ultimate strength; (b) ultimate strain.

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图 16 1 K温度下含晶界单层MoSSe结构的杨氏模量对晶界宽度的依赖性

Fig. 16. The effect of grain’s width on Young’s modulus of Janus MoSSe monolayer with various grain boundaries at 1 K.

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图 17 1 K温度下含晶界单层MoSSe结构的(a) 强度极限、(b) 极限应变对晶界宽度的依赖性

Fig. 17. The dependence on grain width of Janus MoSSe monolayer with various grain boundaries at 1 K: (a) Ultimate strength; (b) ultimate strain.

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图 18 (a) 杨氏模量和强度极限与(b)极限应变随晶界角度的变化趋势

Fig. 18. The dependence of (a) Young’s modulus, ultimate strength and (b) ultimate strain on the tilt angles.

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图 19 极限应变(上图)和强度极限(下图)对应变率的依赖性

Fig. 19. The dependence of ultimate strength (upper) and ultimate strain (lower) on strain rates.

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