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The vacancy–hydrogen defect in diamond: A computational study

Hydrogen is grown into CVD diamond and occurs in point defects also involving a lattice vacancy, V. Complexes involving V, H and nitrogen, or silicon have been identified by experiment, and in some cases the microscopic structure has been identified with the use of quantum‐chemical simulations. In this study, we present the results of density functional simulations of the primitive vacancy‐hydrogen defect in diamond. We find that the symmetry of the VH defect is C3v , with the H atom strongly bonded to one of the four C radicals that are formed when the vacancy is created. The defect is expected to occur in both the neutral and negatively charged forms, with the possibility of both positive and −2 charge states.