<br>闪锌矿 ZnTe 纳米线中各向异性晶体取向依赖的机械性能和断裂机制,RSC Advances

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闪锌矿 ZnTe 纳米线中各向异性晶体取向依赖的机械性能和断裂机制
RSC Advances ( IF 3.9 ) Pub Date : 2023-07-27 , DOI: 10.1039/d3ra03825d
A S M Jannatul Islam ₁ , Md Sherajul Islam ₁ , Md Sayed Hasan ₁ , Kamal Hosen ₂ , Md Shahadat Akbar ₁ , Ashraful G Bhuiyan ₁ , Jeongwon Park _{3,

4}

Affiliation

晶体生长的方向显着影响半导体纳米线（NW）的弹性和非弹性变形的操作特性。这项工作使用分子动力学模拟来广泛研究闪锌矿 ZnTe 纳米线的取向相关机械性能和断裂机制。深入研究了三种不同的晶体取向，包括[100]、[110]和[111]，以及温度（100至600 K）对断裂应力和弹性模量的影响。与[110]和[100]取向相比，[111]取向的ZnTe NW表现出高断裂应力。随着温度的升高，断裂强度的下降百分比表现出明显的变化，在[100]方向观察到最高幅度，在[110]方向观察到最低幅度。与[100]方向相比，[111]方向的弹性模量下降幅度最大。最值得注意的是，随着应变率的增加，[110]取向的ZnTe NW变形异常，使其比其他取向对应变率更敏感。由于位错滑移和部分孪晶而出现的异常短程和长程有序晶体导致了强烈的应变率敏感性。此外，{111}面是所有方向的主要解理面，在室温下产生位错滑移机制。随着温度升高，{100} 面变得活跃并充当另一个基本解理面。这种深入的分析为推进高效可靠的基于 ZnTe 纳米线的纳米器件和纳米机械系统铺平了道路。

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Anisotropic crystal orientations dependent mechanical properties and fracture mechanisms in zinc blende ZnTe nanowires

The orientations of crystal growth significantly affect the operating characteristics of elastic and inelastic deformation in semiconductor nanowires (NWs). This work uses molecular dynamics simulation to extensively investigate the orientation-dependent mechanical properties and fracture mechanisms of zinc blende ZnTe NWs. Three different crystal orientations, including [100], [110], and [111], coupled with temperatures (100 to 600 K) on the fracture stress and elastic modulus, are thoroughly studied. In comparison to the [110] and [100] orientations, the [111]-oriented ZnTe NW exhibits a high fracture stress. The percentage decrease in fracture strength exhibits a pronounced variation with increasing temperature, with the highest magnitude observed in the [100] direction and the lowest magnitude observed in the [110] direction. The elastic modulus dropped by the largest percentage in the [111] direction as compared to the [100] direction. Most notably, the [110]-directed ZnTe NW deforms unusually as the strain rate increases, making it more sensitive to strain rate than other orientations. The strong strain rate sensitivity results from the unusual short-range and long-range order crystals appearing due to dislocation slipping and partial twinning. Moreover, the {111} plane is the principal cleavage plane for all orientations, creating a dislocation slipping mechanism at room temperature. The {100} plane becomes active and acts as another fundamental cleavage plane at increasing temperatures. This in-depth analysis paves the way for advancing efficient and reliable ZnTe NWs-based nanodevices and nanomechanical systems.

更新日期：2023-07-27

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