Influence of uniaxial strain on the electronic properties of doped graphene mono-sheets: A theoretical study

Abstract

In this study, we investigated the effect of uniaxial strain (compression and elongation) on the band gap values of pristine graphene mono-sheet as well as boron-doped, nitrogen-doped, and boron-nitrogen co-doped graphene mono-sheet. Although a clear band gap opening was observed in all graphene mono-sheet structures, the rate of band gap opening in pristine graphene mono-sheet is higher than the rate of band gap opening in doped graphene mono-sheet with symmetric behaviour was observed when the applied strain is in the armchair direction. However, a clear discrepancy was observed in the calculated band gap values when the applied strain is in the zigzag direction. Additionally, we found that the rate of change in the Fermi energy with respect to the applied strain depends crucially not only on the dopant type but also on the strain type whether it is compression or elongation.