Graphene Nanoribbons as Low Band Gap Donor Materials for Organic Photovoltaics: Quantum Chemical Aided Design

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• 作者：Silvio Osella ; Akimitsu Narita ; Matthias Georg Schwab ; Yenny Hernandez ; Xinliang Feng ; Klaus M眉llen ; David Beljonne
• 刊名：ACS Nano
• 出版年：2012
• 出版时间：June 26, 2012
• 年：2012
• 卷：6
• 期：6
• 页码：5539-5548
• 全文大小：584K
• 年卷期：v.6,no.6(June 26, 2012)
• ISSN：1936-086X

文摘

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, C₆₀), solar light harvesting, and singlet鈥搕riplet exchange energy to be used as low band gap semiconductors for organic photovoltaics.

Keywords:

graphene nanoribbon; band gap; organic photovoltaic; density functional theory