Designing All-Graphene Nanojunctions by Covalent Functionalization

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• 作者：Caterina Cocchi ; Alice Ruini ; Deborah Prezzi ; Marilia J. Caldas ; Elisa Molinari
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：February 24, 2011
• 年：2011
• 卷：115
• 期：7
• 页码：2969-2973
• 全文大小：839K
• 年卷期：v.115,no.7(February 24, 2011)
• ISSN：1932-7455

文摘

We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nanojunctions. Our analysis shows that functionalization can be designed to tune electron affinities and ionization potentials of graphene flakes, and to control the energy alignment of frontier orbitals in nanometer-wide graphene junctions. The stability of the proposed mechanism is discussed with respect to the functional groups, their number as well as the width of graphene nanostructures. The results of our work indicate that different level alignments can be obtained and engineered in order to realize stable all-graphene nanodevices.