EnglishWe 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.
Designing All-Graphene Nanojunctions by Covalent Functionalization / C., Cocchi; Ruini, Alice; D., Prezzi; M. J., Caldas; Molinari, Elisa. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - ELETTRONICO. - 115(2011), pp. 2969-2973.
| Data di pubblicazione: | 2011 |
| Titolo: | Designing All-Graphene Nanojunctions by Covalent Functionalization |
| Autore/i: | C., Cocchi; Ruini, Alice; D., Prezzi; M. J., Caldas; Molinari, Elisa |
| Autore/i UNIMORE: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp109909s |
| Rivista: | |
| Volume: | 115 |
| Pagina iniziale: | 2969 |
| Pagina finale: | 2973 |
| Codice identificativo ISI: | WOS:000287338100009 |
| Codice identificativo Scopus: | 2-s2.0-79951916835 |
| Citazione: | Designing All-Graphene Nanojunctions by Covalent Functionalization / C., Cocchi; Ruini, Alice; D., Prezzi; M. J., Caldas; Molinari, Elisa. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - ELETTRONICO. - 115(2011), pp. 2969-2973. |
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http://hdl.handle.net/11380/668249
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