Substitutional n-type doping of diamond

Calculations have in the present study been carried out for N, P and S impurities in diamond using the DFT and Hartree–Fock levels of theory. The chemisorption of a specific gaseous impurity species (NHx, PHx, SHx), followed by the substitutional incorporation of N (or P or S) into the upper surface atomic layer, and finally the incorporation of N (or P or S) into a bulk position, have thermodynamically been studied in a preliminary series of calculations with the aim to investigate the n-type doping occurring during CVD growth of diamond. The main purpose was to look for the possibility to achieve a kinetic trapping and/or good solubility by using extremes in surface chemistry and design of precursors. The effect of choice of n-type dopant (N, P, S) on materials properties like (i) thermodynamics, (ii) solubilities, (iii) geometrical structures and (iv) electronic structures, have then been of a special interest to study more thoroughly.