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- Title
Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene.
- Authors
Qu, Li-Hua; Fu, Xiao-Long; Zhong, Chong-Gui; Zhou, Peng-Xia; Zhang, Jian-Min
- 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.
- Subjects
BAND gaps; GRAPHENE; ELECTRONIC structure; NITROGEN; ADSORPTION (Chemistry); BINDING energy; BORON
- Publication
Materials (1996-1944), 2020, Vol 13, Issue 21, p4945
- ISSN
1996-1944
- Publication type
Article
- DOI
10.3390/ma13214945