Deuteration-enhanced neutron contrasts to probe amorphous domain sizes in organic photovoltaic bulk heterojunction films

Guilong Cai, Yuhao Li (), Yuang Fu, Hua Yang, Le Mei, Zhaoyang Nie, Tengfei Li, Heng Liu, Yubin Ke, Xun-Li Wang, Jean-Luc Brédas, Man-Chung Tang, Xiankai Chen, Xiaowei Zhan () and Xinhui Lu ()
Additional contact information
Guilong Cai: The Chinese University of Hong Kong
Yuhao Li: The Chinese University of Hong Kong
Yuang Fu: The Chinese University of Hong Kong
Hua Yang: Spallation Neutron Source Science Center
Le Mei: City University of Hong Kong
Zhaoyang Nie: Tsinghua University
Tengfei Li: Peking University
Heng Liu: The Chinese University of Hong Kong
Yubin Ke: Spallation Neutron Source Science Center
Xun-Li Wang: City University of Hong Kong
Jean-Luc Brédas: The University of Arizona
Man-Chung Tang: Tsinghua University
Xiankai Chen: City University of Hong Kong
Xiaowei Zhan: Peking University
Xinhui Lu: The Chinese University of Hong Kong

Nature Communications, 2024, vol. 15, issue 1, 1-12

Abstract: Abstract An organic photovoltaic bulk heterojunction comprises of a mixture of donor and acceptor materials, forming a semi-crystalline thin film with both crystalline and amorphous domains. Domain sizes critically impact the device performance; however, conventional X-ray scattering techniques cannot detect the contrast between donor and acceptor materials within the amorphous intermixing regions. In this study, we employ neutron scattering and targeted deuteration of acceptor materials to enhance the scattering contrast by nearly one order of magnitude. Remarkably, the PM6:deuterated Y6 system reveals a new length scale, indicating short-range aggregation of Y6 molecules in the amorphous intermixing regions. All-atom molecular dynamics simulations confirm that this short-range aggregation is an inherent morphological advantage of Y6 which effectively assists charge extraction and suppresses charge recombination as shown by capacitance spectroscopy. Our findings uncover the amorphous nanomorphology of organic photovoltaic thin films, providing crucial insights into the morphology-driven device performance.

Date: 2024
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DOI: 10.1038/s41467-024-47052-7

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