Erbium ion implantation into diamond-measurement and modelling of the crystal structure
Erbium ion implantation into diamond-measurement and modelling of the crystal structure
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DOI：
10.1039/c6cp08851a
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发表时间：
2017-02-28
影响因子：
3.3
通讯作者：
Oswald, Jiri
中科院分区：
文献类型：
--
作者：
Cajzl, Jakub;Nekvindova, Pavla;Oswald, Jiri
金刚石被认为是一种特殊的材料，可用于跨学科领域，特别是光学和光子学。在这方面的贡献，我们专注于掺杂的金刚石与铒作为一个光学活性中心。在理论部分的研究的基础上DFT模拟，我们已经开发了两个掺铒金刚石结构模型与0至4个碳空位在附近的Er原子和进行几何优化的结合能和缺陷形成能的计算。理论结果表明，母体金刚石的结合能计算值与实验值吻合得很好。的结合能的最高值和最低值的缺陷形成能的模型与铒原子附近的1个或3个空位的替代碳的位置获得。从几何优化的结构模型与1个空位具有八面体对称性，而与3个空位的模型具有10的配位，形成一个三角形结构与六方环。在实验部分中，通过离子注入Er+离子来制备掺铒金刚石晶体样品，离子注入通量范围为1 × 10（14）离子/cm（2）至5 × 10（15）离子/cm（2）。实验结果表明，离子注入后，金刚石结构的损伤程度很高，达到69%的样品中的无序原子。在真空中在400、600和800 ℃的温度下退火的所制备的掺Er金刚石样品显示出清晰的发光，其中在相同的离子注入注量下，（110）切割的样品具有比（001）切割的样品高约6 - 7倍的发光强度。报道的结果是第一次演示的Er发光的单晶金刚石结构的近红外光谱区。
Diamond is proposed as an extraordinary material usable in interdisciplinary fields, especially in optics and photonics. In this contribution we focus on the doping of diamond with erbium as an optically active centre. In the theoretical part of the study based on DFT simulations we have developed two Er-doped diamond structural models with 0 to 4 carbon vacancies in the vicinity of the Er atom and performed geometry optimizations by the calculation of cohesive energies and defect formation energies. The theoretical results showed an excellent agreement between the calculated and experimental cohesive energies for the parent diamond. The highest values of cohesive energies and the lowest values of defect formation energies were obtained for models with erbium in the substitutional carbon position with 1 or 3 vacancies in the vicinity of the erbium atom. From the geometry optimization the structural model with 1 vacancy had an octahedral symmetry whereas the model with 3 vacancies had a coordination of 10 forming a trigonal structure with a hexagonal ring. In the experimental part, erbium doped diamond crystal samples were prepared by ion implantation of Er+ ions using ion implantation fluences ranging from 1 x 10(14) ions per cm(2) to 5 x 10(15) ions per cm(2). The experimental results revealed a high degree of diamond structural damage after the ion implantation process reaching up to 69% of disordered atoms in the samples. The prepared Er-doped diamond samples annealed at the temperatures of 400, 600 and 800 degrees C in a vacuum revealed clear luminescence, where the (110) cut sample has approximately 6-7 times higher luminescence intensity than the (001) cut sample with the same ion implantation fluence. The reported results are the first demonstration of the Er luminescence in the single crystal diamond structure for the near-infrared spectral region.