Bandgap modulation of partially chlorinated graphene (C4Cl) nanosheets via biaxial strain and external electric field: a computational study

Abstract

Density functional theory calculations with van der Waals (vdW) correction were used to investigate the structural and electronic properties of monolayer and bilayer of partially chlorinated graphene (C4Cl); the effects of biaxial strain and external electric field (E-field) on the electronic structure of C4Cl nanosheets were also examined. The C4Cl monolayer is a semiconductor with an indirect bandgap of 1.51 eV. Interestingly, the weak vdW interactions between two C4Cl monolayers induce a much smaller bandgap in C4Cl bilayer than that in the single monolayer. More interestingly, the electronic structure of C4Cl monolayer and bilayer can be feasibly modulated by applying an external E-field and a biaxial strain, and the modulation can even result in semiconductor–metal transition. These findings present very interesting possibilities for tailoring the electronic properties of C4Cl nanosheets for future electronic devices.