Abstract
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.
Highlights
Due to good mechanical and electrical characteristics, graphene-based materials have attracted significant attention [1,2,3,4,5,6]
The first-principles calculations were performed through applying the Vienna ab-initio simulation package (VASP) [18,19,20,21,22] within the projector augmented-wave (PAW) approach [23]
When N and B are doped in graphene without strain, there is no local distortion
Summary
Due to good mechanical and electrical characteristics, graphene-based materials have attracted significant attention [1,2,3,4,5,6]. The current research reveals that the types of graphene obviously affect the systems adsorbed by O2. Research on defects and doping of graphene sensors has attracted much attention because of its numbing applications. The maximum strain applied in graphene is 30% [14], showing large stiffness. In this case, there are many investigations about strain effects on the electronic characters of graphene and graphene nanoribbons [12,13,15,16,17]. Since graphene oxide (GO) derives from the monolayer of graphite oxide, it is interesting to know how the O2 molecule will affect the Materials 2020, 13, 4945; doi:10.3390/ma13214945 www.mdpi.com/journal/materials
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