Dimerization of boron dopant in diamond (100) epitaxy induced by strong pair correlation on the surface

Experiments have shown that boron incorporation in diamond epitaxies is orientation dependent. Our first-principles calculations reveal that at a (100) surface, the formation of the boron dimer is more favored than that of the monomer, indicating a high density of ineffective boron formed under heavy doping. The reconstructed surface layer of carbon dimers in which the electrons are strongly pair correlated provides the mechanism. Hydrogen adsorption affects the correlation and thus the favorability of boron dimer formation, while at a (111) surface, the formation of boron monomer is more favored due to the less correlated surface electrons and hydrogen adsorption has no effect on the favorability.