• 文献标题:   Graphene Nanoribbons as Low Band Gap Donor Materials for Organic Photovoltaics: Quantum Chemical Aided Design
  • 文献类型:   Article
  • 作  者:   OSELLA S, NARITA A, SCHWAB MG, HERNANDEZ Y, FENG XL, MULLEN K, BELJONNE D
  • 作者关键词:   graphene nanoribbon, band gap, organic photovoltaic, density functional theory
  • 出版物名称:   ACS NANO
  • ISSN:   1936-0851 EI 1936-086X
  • 通讯作者地址:   Univ Mons
  • 被引频次:   70
  • DOI:   10.1021/nn301478c
  • 出版年:   2012

▎ 摘  要

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.