1. |
- Silva, Gesiel Gomes, et al.
(författare)
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Bipolaron Dynamics in Graphene Nanoribbons
- 2019
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Ingår i: Scientific Reports. - : NATURE PUBLISHING GROUP. - 2045-2322. ; 9
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Tidskriftsartikel (refereegranskat)abstract
- Graphene nanoribbons (GNRs) are two-dimensional structures with a rich variety of electronic properties that derive from their semiconducting band gaps. In these materials, charge transport can occur via a hopping process mediated by carriers formed by self-interacting states between the excess charge and local lattice deformations. Here, we use a two-dimensional tight-binding approach to reveal the formation of bipolarons in GNRs. Our results show that the formed bipolarons are dynamically stable even for high electric field strengths when it comes to GNRs. Remarkably, the bipolaron dynamics can occur in acoustic and optical regimes concerning its saturation velocity. The phase transition between these two regimes takes place for a critical field strength in which the bipolaron moves roughly with the speed of sound in the material.
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2. |
- Pereira Junior, Marcelo Lopes, et al.
(författare)
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Stationary polaron properties in organic crystalline semiconductors
- 2019
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 21:5, s. 2727-2733
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Tidskriftsartikel (refereegranskat)abstract
- Polarons play a crucial role in the charge transport mechanism when it comes to organic molecular crystals. The features of their underlying properties - mostly the ones that directly impact the yield of the net charge mobility - are still not completely understood. Here, a two-dimensional Holstein-Peierls model is employed to numerically describe the stationary polaron properties in organic semiconductors at a molecular scale. Our computational protocol yields model parameters that accurately characterize the formation and stability of polarons in ordered and disordered oligoacene-like crystals. The results show that the interplay between the intramolecular (Holstein) and intermolecular (Peierls) electron-lattice interactions critically impacts the polaron stability. Such an interplay can produce four distinct quasi-particle solutions: free-like electrons, metastable polarons, and small and large polarons. The latter governs the charge transport in organic crystalline semiconductors. Regarding disordered lattices, the model takes into account two modes of static disorder. Interestingly, the results show that intramolecular disorder is always unfavorable to the formation of polarons whereas intermolecular disorder may favor the polaron generation in regimes below a threshold for the electronic transfer integral strength.
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3. |
- Silva, Gesiel Gomes, et al.
(författare)
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Influence of quasi-particle density over polaron mobility in armchair graphene nanoribbons
- 2018
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 20:24, s. 16712-16718
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Tidskriftsartikel (refereegranskat)abstract
- An important aspect concerning the performance of armchair graphene nanoribbons (AGNRs) as materials for conceiving electronic devices is related to the mobility of charge carriers in these systems. When several polarons are considered in the system, a quasi-particle wave function can be affected by that of its neighbor provided the two are close enough. As the overlap may affect the transport of the carrier, the question concerning how the density of polarons affect its mobility arises. In this work, we investigate such dependence for semiconducting AGNRs in the scope of nonadiabatic molecular dynamics. Our results unambiguously show an impact of the density on both the stability and average velocity of the quasi-particles. We have found a phase transition between regimes where increasing density stops inhibiting and starts promoting mobility; densities higher than 7 polarons per 45 angstrom present increasing mean velocity with increasing density. We have also established three different regions relating electric field and average velocity. For the lowest electric field regime, surpassing the aforementioned threshold results in overcoming the 0.3 angstrom fs(-1) limit, thus representing a transition between subsonic and supersonic regimes. For the highest of the electric fields, density effects alone are responsible for a stunning difference of 1.5 angstrom fs(-1) in the mean carrier velocity.
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