Molecular-orbital theory of monatomic and diatomic substitutional defects as shallow n-type dopants in diamond

A survey of potential shallow n-type donors in diamond was performed using the atom superposition and electron delocalization molecular-orbital method. Electronic structure and defect stabilities were estimated for N, P, O, S, F, and Cl in substitutional monovacancy sites; I, Xe, and the atom pairs BO, BS, NO, NS, and BeCl were studied on substitutional divacancy sites. The calculations indicate that the BS, NS, and BeCl pairs and I in divacancy sites may provide shallow donor levels, and may be more stable than P in a monovacancy site.