Donor and acceptor states in diamond

We present the results of density functional calculations of donor and acceptor characteristics of defects in diamond. We compare different computational approaches and relate the calculations to experimental data where available. We find that the best method appears to be comparing levels of the defects with some known reference state. Furthermore, a number of pnictogen and chalcogen-hydrogen defects have shallow donor qualities, and we comment on the electrical levels of boron-hydrogen complexes potentially present in p-type CVD diamond. (C) 2003 Elsevier B.V. All rights reserved.