Electronic Structure of Edge-Modified Graphene Quantum Dots Interacting with Polyaniline: Vibrational and Optical Properties
2017
Mombrú, Dominique | Romero, Mariano | Faccio, Ricardo | Mombrú, Álvaro W.
There are recent experimental reports on the preparation of edge-modified graphene quantum dots (GQDs) and its loading into conductive polymers for energy applications. Recently, we have studied the influence of the graphene quantum dots (GQDs) addition to polyaniline (PANI) conductive polymer in the electronic transport, finding important modifications in the structural and electrical properties respect to the pristine polymer. In this work, we present a mixed approach, based in first-principles molecular dynamics with time-dependent density functional calculations, for the description of the electronic dynamics, particularly for the determination of the optical properties. We found that edge modification of the GQDs favors the PANI/GQDs interaction, promoting very interesting electronic properties. Particularly, when hydroxyl chemical functional groups are present at the edges of the GQD a very good electron–hole separation during the photon excitation is obtained, demonstrating its potential use for optical applications in general and solar cells in particular.
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