Abstract
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.
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Mainwood, A. Theoretical modelling of dopants in diamond. J Mater Sci: Mater Electron 17, 453–458 (2006). https://doi.org/10.1007/s10854-006-8091-x
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DOI: https://doi.org/10.1007/s10854-006-8091-x