Energetics of NP and NB complexes in silicon

Using ab initio (Hartree–Fock and local density approximation) and semiempirical (Austin Model 1) calculations, we studied the energetics and electronic structures of NB and NP complexes. We found that these complexes are electrically inactive. The formation energies are 1.6 eV for the NB coupling and 2.4 eV for the NP pairing. The N–P and N–B interatomic equilibrium distances are about 3.5 Å for both complexes.