Simulations of the response of supported 2D materials to ion irradiation with explicit account for the atomic structure of the substrate

IF 4.6 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Mitisha Jain, Silvan Kretschmer and Arkady V. Krasheninnikov
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Abstract

Ion irradiation has routinely been used to create defects or even pattern two-dimensional (2D) materials. For efficient defect engineering, that is, choosing the proper ion fluence to achieve the desired concentration of defects, it is of paramount importance to know the probability of creating defects as a function of ion energy. Atomistic simulations of ion impacts on 2D targets can provide such information, especially for free-standing systems, but in the case of supported 2D materials, the substrate can strongly affect defect production. Here, we employ analytical potential molecular dynamics simulations to calculate the average number of defects produced by light (He) and heavy (Ar) ions in 2D MoS2 and graphene, two archetypal 2D materials, both free-standing and supported, in a wide range of ion energies. We take explicit account of the atomic structure of the SiO2 and Au substrates and use several approaches to choose impact points in the supercell to increase the accuracy of the calculations. We show that depending on ion type and energy, the substrate can increase or decrease defect production, and the concentration of irradiation-induced defects and sputtering yield can be quite different for different substrate types. Our simulations provide microscopic insights into different channels of defect production in free-standing and supported 2D systems, and give quantitative results on sputtering yield and defect concentration, which can directly be compared to experimental data.

Abstract Image

模拟支持的二维材料对离子辐照的响应,明确说明了衬底的原子结构。
离子辐照通常用于制造缺陷或甚至图案二维(2D)材料。对于有效的缺陷工程,即选择适当的离子影响来达到所需的缺陷浓度,了解产生缺陷的概率作为离子能量的函数是至关重要的。离子对二维目标的影响的原子模拟可以提供这样的信息,特别是对于独立的系统,但在支撑的二维材料的情况下,衬底可以强烈地影响缺陷的产生。在这里,我们使用分析势分子动力学模拟来计算轻(He)和重(Ar)离子在2D MoS2和石墨烯中产生的平均缺陷数量,这两种原型2D材料,都是独立的和支持的,在很宽的离子能量范围内。我们明确考虑了SiO2和Au衬底的原子结构,并使用了几种方法来选择超级单体中的撞击点,以提高计算的准确性。我们发现,根据离子类型和能量的不同,衬底可以增加或减少缺陷的产生,并且不同衬底类型的辐照缺陷浓度和溅射成品率可能有很大差异。我们的模拟提供了对独立和支撑二维系统中不同缺陷产生渠道的微观洞察,并给出了关于溅射产量和缺陷浓度的定量结果,这些结果可以直接与实验数据进行比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Nanoscale Advances
Nanoscale Advances Multiple-
CiteScore
8.00
自引率
2.10%
发文量
461
审稿时长
9 weeks
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