Graphene nanoribbons as low band gap donor materials for organic photovoltaics: quantum chemical aided design.
Graphene nanoribbons (GNRs) are strips of graphene cut along a specific direction that feature peculiar electronic and optical properties owing to lateral confinement effects. We show here by means of (time-dependent) density functional theory calculations that GNRs with properly designed edge structures fulfill the requirements in terms of electronic level alignment with common acceptors (namely, C(60)), solar light harvesting, and singlet-triplet exchange energy to be used as low band gap semiconductors for organic photovoltaics.
Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons, Belgium. silvio.osella@umons.ac.be
Silvio
S
Osella
Akimitsu
A
Narita
Matthias Georg
MG
Schwab
Yenny
Y
Hernandez
Xinliang
X
Feng
Klaus
K
Müllen
David
D
Beljonne
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