Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects
Rosenkranz N, Till C, Thomsen C, Maultzsch J (2011)
Publication Status: Published
Publication Type: Journal article
Publication year: 2011
Journal
Publisher: AMER PHYSICAL SOC
Book Volume: 84
Journal Issue: 19
DOI: 10.1103/PhysRevB.84.195438
Open Access Link: https://arxiv.org/abs/1107.0626
Abstract
We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization, i.e., a high ratio of edge atoms being hydroxylized, proves to be particularly stable. An important consequence of the geometric deviations is a severe reduction of the band gap of the investigated 7-AGNR. This shift follows a linear dependence on the number of added hydroxyl groups per unit cell and thus offers the prospect of a tunable band gap by edge functionalization. We furthermore cover the behavior of characteristic phonons for the ribbon itself as well as fingerprint modes of the hydroxyl groups. A large downshift of prominent Raman active modes allows the experimental determination of the degree of edge functionalization.
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Germany (DE)How to cite
APA:
Rosenkranz, N., Till, C., Thomsen, C., & Maultzsch, J. (2011). Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects. Physical Review B, 84(19). https://doi.org/10.1103/PhysRevB.84.195438
MLA:
Rosenkranz, Nils, et al. "Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects." Physical Review B 84.19 (2011).
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