Abstract Substitutional defects of arsenic in diamond have been investigated in terms of the ionization energy, electronic property, and elastic constants for one and two arsenic doped configurations by density functional theory. Arsenic (As) particle doped diamond has been found to present attractive n-type doping properties. The ionization energy has been calculated based on different exchange-correlation functionals and competitive ionization energies are exhibited for one As atom doped and two As atoms doped (separated by one carbon atom) models. Besides, doping activities make the band gaps decrease for all configurations with the band structure of single As atom and separated site doped configurations remaining indirect, while the adjacent site of configuration with two As atoms has a direct band structure. Moreover, As doping makes the Young's module of diamond decrease and the elastic constants of adjacent site configuration present metastable state. Finally, one arsenic particle adsorption on diamond (001) surface has also been studied. It is identified that Bridge site is the most suitable adsorption site for arsenic doping during diamond growth process. As a conclusion, arsenic impurity is believed to be a competitive candidate of n-type doped diamond.

中文翻译：

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n型掺砷金刚石的研究：电子力学性能的理论分析

摘要 利用密度泛函理论，从电离能、电子性质和弹性常数等方面研究了金刚石中砷的取代缺陷，其为一种和两种砷掺杂构型。已发现砷 (As) 粒子掺杂的金刚石具有吸引人的 n 型掺杂特性。基于不同的交换相关泛函计算了电离能，并且竞争电离能显示为一个掺杂 As 原子和两个掺杂 As 原子（由一个碳原子分隔）模型。此外，掺杂活动使所有配置的带隙减小，单个 As 原子的能带结构和分离位点掺杂配置保持间接，而具有两个 As 原子的相邻配置位点具有直接能带结构。而且，由于掺杂使金刚石的杨氏模量减小，相邻位点构型的弹性常数呈现亚稳态。最后，还研究了金刚石（001）表面的一种砷颗粒吸附。确定桥位是金刚石生长过程中最适合砷掺杂的吸附位点。总之，砷杂质被认为是 n 型掺杂金刚石的竞争候选者。