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Employing density-functional theory (DFT) calculations, thegeneralized-stacking-fault energy (GSFE) curves along two crystallographicslips, glide and shuffle, for both pristine graphene and impurity of boron (B)or nitrogen (N) doped graphene were examined. The effects of B and N doping onthe GSFE were clarified and correlated with local electron interactions andbonding configurations. The GSFE data were then used to analyze dislocationdipole and core structure, and subsequently combined with the Peierls-Nabarro(P-N) model to examine the role of doping on several key characteristics ofdislocations in graphene. We showed that the GSFE curve may be significantlyaltered by the presence of dopants, which subsequently leads to profoundmodulations of dislocation properties, such as increasing spontaneouspair-annihilation distance and reducing resistance to dislocation slip. Ourresults indicate that doping can play an important role in controllingdislocation density and microscopic plasticity in graphene, thereby providingcritical insights for dopant-mediated defect engineering in graphene.

First-Principle Study of Dislocation Slips in Impurity Doped Graphene