Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2012-08-17Online Publication Date
2012-08-17Print Publication Date
2012-08-13Permanent link to this record
http://hdl.handle.net/10754/315731
Metadata
Show full item recordAbstract
Based on first-principles calculations, the process of grapheneoxidation in ozone under ultraviolet light is explored by studying the effects of O(3P) on the structural and electronic properties of a graphene sheet. On initial absorption of O(3P), an epoxy group is formed on the graphene sheet and the Dirac cone is shifted away from the Brillouin zone corners without carrier doping. When the oxidation progresses, an adjacent C-C bond is broken, a vacancy is formed, and CO and/or CO2 molecules are released.Citation
Cheng YC, Kaloni TP, Zhu ZY, Schwingenschlögl U (2012) Oxidation of graphene in ozone under ultraviolet light. Appl Phys Lett 101: 073110. doi:10.1063/1.4746261.Publisher
AIP PublishingJournal
Applied Physics Lettersae974a485f413a2113503eed53cd6c53
10.1063/1.4746261