Graphene nanoribbons as low band gap donor materials for organic photovoltaics: quantum chemical aided design

ACS Nano. 2012 Jun 26;6(6):5539-48. doi: 10.1021/nn301478c. Epub 2012 Jun 4.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Computer-Aided Design
  • Electric Power Supplies*
  • Electrodes*
  • Electron Transport
  • Equipment Design
  • Equipment Failure Analysis
  • Graphite / chemistry*
  • Models, Chemical*
  • Nanoparticles / chemistry*
  • Nanoparticles / ultrastructure*
  • Quantum Theory
  • Solar Energy*

Substances

  • Graphite