Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O₂ molecule adsorption on different graphenes (including pristine graphene (G-O₂), N(nitrogen)/B(boron)-doped graphene (G-N/B-O₂), and defective graphene (G-D-O₂)) under equibiaxial strain. Our calculation results reveal that G-D-O₂ possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G-O₂ and G-D-O₂ exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.