Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing
Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing
复制标题
硅离子注入金刚石及后续退火的分子动力学模拟
DOI：
10.1016/j.nimb.2018.04.027
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发表时间：
2019-07-01
影响因子：
1.3
通讯作者：
Fang, Fengzhou
中科院分区：
文献类型：
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作者：
Fu, Xiu;Xu, Zongwei;Fang, Fengzhou
离子注入是在金刚石中制备硅空位中心的最佳方法之一，它可以用作量子比特。采用分子动力学模拟方法研究了硅离子注入金刚石及退火过程中金刚石表面损伤的演化和分布。采用Tersoff-ZBL（Ziegler-Biersack-Littmark）势描述原子间的相互作用。采用识别金刚石结构（IDS）和Wigner-Seitz缺陷分析方法计算损伤和空位。2393 K退火后，离子诱导的IDS损伤恢复了42.5%。在温度从2393 K降至293 K的过程中，硅原子沿着注入方向的运动对温度变化敏感，而空位对温度变化几乎不敏感。分子动力学模拟有助于阐明离子注入引起的损伤的动态演化和Si-V相关的缺陷，这有助于更深入地理解SiV中心的制造。
Ion implantation is one of the best methods to manufacture silicon-vacancy (SiV) centers in diamond, which can be used as qubits. In this work, molecular dynamics (MD) simulation was conducted to analyze the damage evolution and distribution during the process of silicon ion implantation into bulk diamond and subsequent annealing. Tersoff-ZBL (Ziegler-Biersack-Littmark) potential was used to describe the atomic interaction. Identify Diamond Structure (IDS) and Wigner-Seitz defect analysis methods were used to calculate damages and vacancies. After 2393 K annealing, about 42.5% of ion induced IDS damages were recovered. During the temperature cooling down from 2393 K to 293 K, the movements of silicon atoms along the implantation direction were sensitive to the temperature variation, while vacancies were almost insensitive. MD simulation is helpful to illustrate the ion implant induced damages' dynamic evolution and Si-V related defects, which can assist a deeper understanding of SiV center's manufacturing.