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Dynamics of charge quasiparticles generation in armchair graphene nanoribbons

de Oliveira Neto, Pedro Henrique, Van Voorhis, Troy
Carbon 2018 v.132 pp. 352-358
electronic equipment, energy, graphene, models, molecular dynamics, photonics, physical properties
Graphene nanoribbons are systems that can combine intrinsic bandgap with high charge carrier mobility, playing an important role for applications such as photonics and optoelectronics. In this work, we study the dynamics of different quasiparticles in armchair graphene nanoribbons depending on the photogeneration process as well as structural properties of the system. The dynamics of the hole injection is simulated using a model Hamiltonian in which electron-phonon coupling was taken into account. By means of non-adiabatic molecular dynamics, our findings show that polarons, bipolarons, and solitons will be present as charge carriers depending on the nanoribbon's width and the energy level where the hole is injected. The quasiparticles were characterized in terms of its charge density profile, bond length pattern, as well as their energy levels. As polarons, bipolarons, and solitons possess different intrinsic physical properties, knowledge of the charge carrier present in the photogeneration process is invaluable to the correct understanding of the optoelectronic properties of graphene nanoribbons.