Contrasting Elastic Properties of Heavily B- and N-doped Graphene, with Random Distributions Including Aggregates

Abstract

We focused on elastic properties of B- and N-doped graphene in wide range of concentrations up to 20%. The Young's, bulk and shear moduli and Poisson's ratio have been calculated by means of the density functional theory for a representative set of supercells with disordered impurity patterns including aggregates. In contrast to earlier work, it is demonstrated that doping with nitrogen even strengthens the graphene layers, whereas incorporation of boron induces large structural and morphological changes seen in simulated STM images. Young's and shear moduli increase or decrease with the doping strength for nitrogen or boron, respectively, while bulk modulus and Poisson's ratio exhibit opposite trends. Elastic properties of samples for both types of impurities are strongly related to the electronic structures, especially for heavy doping (>12%). Local arrangements of dopants and an agregation or separation of impurities play crucial role in the determination of stiffness in the investigated systems. Interestingly, these findings are opossed for B- and N-contained samples.