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Theoretical modelling of dopants in diamond

机译:金刚石中掺杂物的理论模型

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One of the hurdles to the use of diamond as an electronic material is the lack of shallow dopants. In this paper, the theoretical modelling of dopants in diamond is reviewed, including some of the more promising suggestions for shallow donors. Nitrogen, phosphorus, sulphur and boron are now quite reliably modelled using density functional theory. More exotic species, such as arsenic, antimony and sodium (in an interstitial site) are promising candidates for shallow donors, although their solubility is likely to be poor. Some of the complexes (N-H-N, NSi4) may also be shallow donors, but it will be difficult to produce them in enough quantity and purity to be electronically useful.
机译:使用金刚石作为电子材料的障碍之一是缺少浅掺杂剂。在本文中,对金刚石中掺杂物的理论模型进行了综述,其中包括对浅层施主的一些更有希望的建议。现在使用密度泛函理论非常可靠地对氮,磷,硫和硼进行了建模。尽管砷的溶解性可能很差,但砷,锑和钠(在间隙位置)等外来物种更有望成为浅层供体。某些配合物(N-H-N,NSi4)也可能是浅供体,但很难以足够的数量和纯度生产它们以用于电子用途。

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