A molecular dynamics simulation on the structural properties of B and N co-existed in diamond

The structural properties of two kinds of typical configuration for boron and nitrogen that co-exist in diamond have been investigated by molecular dynamics simulation. The results show that when four nearest neighboring atoms of boron are nitrogen, the bond length and bond angles are approximate to those of perfect diamond. It is indicated that the proper dopant ratio can decrease the distortion of doped diamond. When a boron atom or a nitrogen atom is located at the interstitial site of a diamond lattice, the relaxed configuration that a nitrogen atom located at the substitutional site and a boron atom at the tetrahedral interstitial site is stable. In that configuration, boron and nitrogen share the initial substitutional site of nitrogen atom and form a [1 0 0] split interstitial, which is in good agreement with the results of EPR.