In: Chemistry
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A good dopant in a semiconductor requires a suitable energy level (donor/acceptor), high solubility, low vapor pressure (so it doesn't disappear during processing), and suitable diffusivity (so it stays generally where you want it during processing).
All together, N is a horrible choice for a dopant in Si. Sulpher would be a better choice than N, having both higher solubility (by an order of magnitude) and a donor state closer to the band edge (0.26 eV below).
The idea is that the confinement of the Si surrounding the N pushes the deep N donor level upward in energy. We find that for calculations involving larger numbers of atoms , that this is not the case. Indeed, the for C/N ratios exceeding around 200, the donor level of the Si4N complex lies close to or deeper than that of the intrinsically simpler phosphorus donor. When computationally estimating the location of the donor levels, the role of system size and the details how the defect system is related to the bulk bands is very important.