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We report first-principles calculations on the structural, mechanical, and electronic properties of O 2 molecule adsorption on different graphenes (including pristine graphene (G-O 2 ), N(nitrogen)/B(boron)-doped graphene (G-N/B-O 2 ), and defective graphene (G-D-O 2 )) under equibiaxial strain. Our calculation results reveal that G-D-O 2 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-O 2 and G-D-O 2 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.

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