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利用Tersoff势和分子动力学方法研究了室温下500eV的能量粒子硼(4个)和氮(8个)共注入金刚石晶体中晶体结构的变化特征和缺陷分布特征.结果表明:粒子注入金刚石后产生的空位比间隙原子更靠近晶体的近表层分布;间隙原子主要以四面体间隙(T形)和哑铃状分裂间隙的形式存在于晶体中,T形间隙结构更容易存在,并且大部分间隙原子富集在空位的周围;注入金刚石中的硼原子和氮原子有78%左右处于替代位置,硼、氮原子之间的键长比完整金刚石结构的键长短13%,硼氮原子成键有利于减少金刚石晶格的畸变程度.
The characteristics of the crystal structure and the distribution of defects were investigated by Tersoff potential and molecular dynamics at room temperature under the conditions of 500eV boron (4 atoms) and nitrogen (8 atoms) co-implanted into diamond. The results show that: The vacancies are closer to the near-surface distribution of the crystal than the interstitial atoms. The interstitial atoms exist mainly in the form of tetrahedral interstices (T-shaped) and dumbbell-like cleavage gaps, and the T-shaped interstitial structures are more likely to exist, and most of the interstitial atoms 78% of the boron atoms and nitrogen atoms injected into the diamond are in an alternative position. The bond length between boron and nitrogen atoms is 13% less than the bond length of the intact diamond structure, and the bonding of boron and nitrogen atoms is helpful to reduce The degree of distortion of the diamond lattice.