Bond length pattern associated with charge carriers in armchair graphene nanoribbons

作者：Teixeira Jonathan Fernando; de Oliveira Neto Pedro Henrique; da Cunha Wiliam Ferreira^*; Ribeiro Luiz Antonio Jr; Magela e Silva Geraldo

来源：Journal of Molecular Modeling, 2017, 23(10): 293.

DOI：10.1007/s00894-017-3465-y

• Electronic transport in graphene
• Phonon-electron interactions
• Fullerenes and related materials

The geometry configuration of charged armchair graphene nanoribbons (AGNRs) is theoretically investigated in the framework of a two-dimensional tight-binding model that includes lattice relaxation. Our findings show that the charge distribution and, consequently, the bond length pattern is dependent on the parity of the nanoribbon width. In this sense, the lattice distortions decrease smoothly for increasingly wider GNRs. As should be expected, AGNRs belonging to a particular family present similar patterns for the bond lengths. The interplay between the electron-phonon coupling and band gap is also investigated. The results show that the electron-phonon coupling strength is fundamental to promote the transition from metallic towards semiconducting-like behavior for the band gap. Most important, such strength is crucial on defining the degree of lattice distortions in AGNRs.

• 出版日期2017-10