▎ 摘　　要

In this work, we have studied the comparative effects of vacancies and the addition of two different metallic species (ie, boron and nickel) on mechanical properties of reduced graphene oxide (rGO) with the help of an atomistic simulation toolkit. Calculations related to elastic constants, stress distribution, and localized stresses have shown that the doping of boron has a promising ability to overcome the loss in mechanical properties of a single layer graphene sheet which generally degrades due to the presence of vacancies. Though nickel is also having good mechanical properties and chemical activity but unfavorable for being used as a dopant in graphene. This should be due to the larger atomic size of nickel atoms which creates high localized stresses in the predefined structure of graphene. The presence of these metallic species in doped-rGO has been experimentally confirmed with the help of Raman spectroscopy, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy. Finally, the composites prepared with doped-rGO and acrylonitrile-butadiene-styrene have shown that nearly 7% doping of boron in rGO improved the tensile strength by 27%, tensile modulus by 8% and storage modulus by 53%.