▎ 摘　　要

Spontaneous construction of graphene on boron-doped diamond (111) surface has been found in first principles calculations. Boron-doping-induced surface reconstruction is the mechanism responsible for the diamond-to-graphene phase transition. Furthermore, the effect on the surface is unexpectedly observed at any doping depth down to the 7th layer, and a low concentration of substituent boron - only 1/4 - is effective for graphene formation. Amazingly, when boron atoms are incorporated into the fifth layer, the direct optimization of the 1 x 1 surface automatically gives rise to a graphene structure from the first bilayer with no energy barrier, indicating that the formation of graphene is spontaneous. These findings provide an alternative strategy for graphene synthesis on wide-gap insulators with high thermal conductivity. (C) 2017 Elsevier Ltd. All rights reserved.