Surface modification of reconstruction by evolution process of the B/P_C dimer on diamond (001) surface

Highlights: • The B/P_C dimer play the role of surface modification on reconstruction diamond (001). • The B/P_C dimer become the factor of stable interface in the composite structure. • B and P were excellent activation elements and formed the stable interface structure. • The B/P_C dimer becomes a dynamic driving factor for the growth of diamond films. The surface behaviors of boron (B), phosphorus (P) atom, and B/P_C dimer on the reconstruction diamond (001) surface was discussed. The adsorption and diffusion energies of B, P atom, and B_C, P_C dimer on the reconstruction surface based on diamond surface were calculated by first-principle method based on density functional theory. The stable adsorption site of B and P was the bridge–dimer chain of the ring closing of diamond surface with highest adsorption energy. The bond breaking during migration of the B atom with the active energy was more difficult than that of the phosphorus atom. The two kinds of evolution pathways of B_C or P_C dimer from ring closing to ring opening were according to the atom diffusion order with the same initial and final configurations. A high active energy makes it difficult for the B atom to move out of ring closing than the C atom of B_C dimer diffusion. However, the C atom leads to the diffusion of P_C dimer out of ring closing with lower active energy. To reduce the active energy, the P atom chooses the circuitous diffusion pathway. The active atoms improved the B/P_C dimer diffusion between the ring closing and ring opening.