Dynamics of charge quasiparticles generation in armchair graphene nanoribbons

• Published in: Carbon (New York) Vol. 132; pp. 352 - 358
• Main Authors: de Oliveira Neto, Pedro Henrique, Van Voorhis, Troy
• Format: Journal Article
• Language: English
• Published: New York Elsevier Ltd 01-06-2018; Elsevier BV
• Subjects: Adiabatic flow; Band gap; Carbon; Carrier mobility; Charge density; Computer simulation; Coupling (molecular); Current carriers; Dynamic structural analysis; Energy gap; Energy levels; Graphene; Molecular chains; Molecular dynamics; Molecules; Nanoparticles; Nanoribbons; Optoelectronics; Photonics; Physical properties; Polarons; Simulation; Solitary waves
• ISSN: 0008-6223; 1873-3891
• DOI: 10.1016/j.carbon.2018.02.062

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.
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