Effect of intrinsic defects on electronic structure of bilayer graphene: First-principles calculations

We carry out the first-principles calculations to investigate the electronic properties of bilayer graphene. The ultrasoft pseudopotential density functional methods within the local density approximation (LDA) are applied. The band structures and density of states of bilayer graphene are investigated. Intrinsic defects, including Stone–Wales (SW) defect and atom vacancy, are considered, and proper theoretical analysis about its electronic properties is given. Finally, we arrive at the point that Stone–Wales defect can generate a small energy gap in bilayer graphene, and the vacancy defect can bring in a magnetic moment of bilayer graphene. The results may be valuable for the application of bilayer graphene in electronic devices.

Graphical abstractBand structures of perfect bilayer graphene (a), SW defect (b), spin up (c) and spin down (d) of H-vacancy.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Effect of intrinsic defects on bilayer graphene is considered. ► Stone–Wales defect can generate a small energy gap in bilayer graphene. ► Vacancy defect can bring in a magnetic moment of bilayer graphene. ► Shift down of Fermi energy was mainly ascribed to the atom around the vacancy.