Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene
| Autor: | Pengxia Zhou, Xiao-Long Fu, Jian-Min Zhang, Li-Hua Qu, Chonggui Zhong |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Band gap Binding energy chemistry.chemical_element lcsh:Technology Article law.invention oxygen adsorption Strain engineering law General Materials Science Boron lcsh:Microscopy lcsh:QC120-168.85 Strain (chemistry) lcsh:QH201-278.5 Graphene lcsh:T graphene Semiconductor device Nitrogen chemistry Chemical engineering lcsh:TA1-2040 equibiaxial strain lcsh:Descriptive and experimental mechanics lcsh:Electrical engineering. Electronics. Nuclear engineering lcsh:Engineering (General). Civil engineering (General) lcsh:TK1-9971 |
| Zdroj: | Materials Materials, Vol 13, Iss 4945, p 4945 (2020) Volume 13 Issue 21 |
| ISSN: | 1996-1944 |
| Popis: | We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G&ndash O2), N(nitrogen)/B(boron)-doped graphene (G&ndash N/B&ndash O2), and defective graphene (G&ndash D&ndash O2)) under equibiaxial strain. Our calculation results reveal that G&ndash 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&ndash O2 and G&ndash 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. |
| Databáze: | OpenAIRE |
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