KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
Permanent link to this recordhttp://hdl.handle.net/10754/315731
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AbstractBased 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.
CitationCheng 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.
JournalApplied Physics Letters