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

Akhmetsadyk D. Ismailov D. Murzalinov D. Partizan G. Grichshenko V.
June 2025 Multidisciplinary Digital Publishing Institute (MDPI)

Materials
2025 #18 Issue 12

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.

biaxial strain , density functional theory , density of states , graphene , strain sensors

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LLP «Institute of Ionosphere», Almaty, 050020, Kazakhstan
National Nanotechnology Laboratory of Open Type, Al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
National Scientific Laboratory for Collective Use of Information and Space Technologies, Satbayev University, Almaty, 050013, Kazakhstan
Institute of Physics and Technology, Satbayev University, Almaty, 050013, Kazakhstan

LLP «Institute of Ionosphere»
National Nanotechnology Laboratory of Open Type
National Scientific Laboratory for Collective Use of Information and Space Technologies
Institute of Physics and Technology

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