SUBSTITUTIONAL IMPURITIES IN DIAMOND

Semiempirical molecular orbital calculations have been carried out on some of the common substitutional species in diamond-nitrogen, boron, silicon, oxygen, and the nitrogen pair. The results show that this model reproduces many of the electronic and vibrational properties of these defects extremely well. In particular, the single nitrogen atom has a relaxation of 5% elongation of one of the C-N bonds, with a Jahn-Teller energy of 1.64 eV. The boron substitutional has an acceptor energy of 0.36 eV with a prominent phonon at 159 meV, in excellent agreement with experimental values.