Single neutral silicon-vacancy (SiV0) color centers under H-, O-, or N-terminated diamond (001) surfaces were investigated using density functional theory. The formation energy calculation indicated that it is generally easier for SiV0 to be embedded in an O-terminated diamond (001) surface as compared with H- and N-terminated surfaces, which were effected above the fifth C layer. The effects of the surface termination species on inner diamond atoms decay to be negligible below the fifth C

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... . The binding energy results indicated that SiV centers exhibited rather high energetic stability once formed. Additionally, it was revealed that these three surface-terminating species had contracting or expanding effects on inner surface atoms. The calculation for density of states showed that the N-terminated diamond (001) surface served as a suitable medium for single SiV0 to function as a single-photon source.