A DFT Study on the Effect of Biaxial Strain on the Electronic Properties of Graphene Doped with B, N, Al, Si, S, and Ga

Abstract

This study presents a density functional theory (DFT) investigation of the electronic response of graphene doped with various atoms (B, N, Al, Si, S, Ga) under biaxial strain. The calculations were performed using the PBE exchange–correlation functional within the generalized gradient approximation (GGA), as implemented in the DMol3 code. The Fermi energy was used as the primary indicator to evaluate strain sensitivity across a deformation range from −0.05 to +0.05. The results reveal a strong dependence of the electronic response on the type of dopant. Ga- and Al-doped graphene systems exhibit the most pronounced Fermi level shifts, up to 0.6 eV, indicating high sensitivity to mechanical strain. In contrast, B- and N-doped graphene show more moderate but stable and linear changes, which may be advantageous for predictable sensor behavior. These findings highlight the critical role of dopant selection in engineering strain-responsive graphene materials and support a design framework for their integration into high-performance flexible electronics and sensing applications.