Theoretical Strategy To Design Novel n-Type Copolymers Based on Anthracene Diimide and Pyrido[2,3-g]quinoline Diimide for Organic Solar Cells

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• 作者：Zhiyong Fu ; Wei Shen ; Xiaoqin Tang ; Min He ; Rongxing He ; Ming Li
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：July 2, 2015
• 年：2015
• 卷：119
• 期：26
• 页码：6884-6896
• 全文大小：577K
• ISSN：1520-5215

文摘

The design and synthesis of efficient electron-transporting materials have been an active area of research in the area of organic solar cells (OSCs), organic field-effect transistors (OFETs), and organic light-emitting diodes (OLEDs). This paper is focused on designing novel n-type donor鈥揳cceptor (D鈥揂) copolymers as electron-transporting materials for replacing the widely used fullerene acceptor materials in OSC applications. We first present a strategy which can remarkably improve the photovoltaic performances of D鈥揂 copolymer acceptors by means of adjusting the molecular planarity and intensifying the electron-withdrawing ability of electron-deficient units. Then we further analyze the role played by the D鈥揂 copolymer acceptor in the light-absorbing performance of the active layer. On the basis of two reported two D鈥揂 copolymer acceptors (PNDIT and P(NDI2OD-T2)) which are composed of an electron-deficient naphthalene diimide (NDI) unit and different electron-rich units of thiophene or bithiophene, replacement of the NDI unit with an anthracene diimide (ADI) unit and a pyrido[2,3-g]quinoline diimide (PQD) unit can produce two types of copolymer acceptors (P2, P3 and P2a, P3a). From the calculated results, the introduction of ADI and PQD units to replace the NDI unit can significantly improve the optoelectronic properties, light-absorbing efficiencies, and intermolecular electron transport abilities of the copolymers as well as exciton separation efficiencies at donor/acceptor interface. Finally, this study would give us a theoretical guidance to design efficient D鈥揂 copolymer acceptors for replacing fullerene acceptors in organic solar cells.