The mechanism and process of spontaneous boron doping in graphene in the theoretical perspective

A theoretical model is presented to reveal the mechanism of B doping into graphene in the microwave plasma experiment choosing trimethylboron as the doping source (ACS NANO 6 (2012) 1970). The results show that the reason for B doping comes from the combinational interaction of B and other groups (C, H, CH, CH2 or CH3) decomposing from trimethylboron and the doping undergoes two crucial steps. The minimal energy path for the first step are determined. The obtained energy barrier of considered cases fall into the range of 0.02-0.43 eV, supporting the fact that the substituting B for C can easily realized even at room temperature. As the second step, after removing irrelevant groups in vertical direction through H saturation, the perfect B doping is realized at last. This work successfully explain the above experimental phenomenon and propose a novel and feasible method aiming at B doping of graphene.