Molecular Design through the Computational Simulation on the Benzo[2,1-b;3,4-b’]dithiophene-Based Highly Ordered Donor Material for Efficient Polymer Solar Cells
Doo Kyung Moon a, Sung Jae Jeon a, Yong Woon Han a
a Konkuk University, 1 Hwayang-dong, Gwangjin-gu, Seoul, Korea, Republic of
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
Proceedings of International Conference Asia-Pacific Hybrid and Organic Photovoltaics (AP-HOPV17)
Yokohama-shi, Japan, 2017 February 2nd - 4th
Organizers: Tsutomu Miyasaka and Iván Mora-Seró
Poster, Doo Kyung Moon, 010
Publication date: 7th November 2016

Donor-acceptor (D-A) copolymer has been proved to be excellent candidates for efficient polymer solar cells (PSCs). An easy and powerful strategy of D-A copolymer design to enhance performance of PSCs would advance their industrialization. Here we demonstrate effective the molecular design way using the simple and easy molecular mechanic function of Molecular Mechanic2 (MM2) & Merck Molecular Force Field94 (MMFF94) calculation and non-covalent conformational locking effects in D-A copolymer backbone. It is shown to play an important role in D-A copolymer with highly ordered structure through intra- and/or intermolecular interactions with hydrogen bonding. We report a newly designed D-A copolymer as a donor using our strategy, poly(benzodithiophene-diphenylphenazine), P(BDP-DTPz) which exhibits good processability, highly molecular ordering and excellent charge carrier mobility balance. A maximum power conversion efficiency (PCE) of 6.2 % is achieved with P(BDP-DTPz):PC71BM blend under 1.5G solar irradiation. This work will provide a new perspective and guidline for molecular design of D-A copolymers in PSCs.

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