TY - JOUR
T1 - A molecular interaction–diffusion framework for predicting organic solar cell stability
AU - Ghasemi, Masoud
AU - Balar, Nrup
AU - Peng, Zhengxing
AU - Hu, Huawei
AU - Qin, Yunpeng
AU - Kim, Taesoo
AU - Rech, Jeromy J.
AU - Bidwell, Matthew
AU - Mask, Walker
AU - McCulloch, Iain
AU - You, Wei
AU - Amassian, Aram
AU - Risko, Chad
AU - O’Connor, Brendan T.
AU - Ade, Harald
N1 - Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Nature Limited.
PY - 2021/4
Y1 - 2021/4
N2 - Rapid increase in the power conversion efficiency of organic solar cells (OSCs) has been achieved with the development of non-fullerene small-molecule acceptors (NF-SMAs). Although the morphological stability of these NF-SMA devices critically affects their intrinsic lifetime, their fundamental intermolecular interactions and how they govern property–function relations and morphological stability of OSCs remain elusive. Here, we discover that the diffusion of an NF-SMA into the donor polymer exhibits Arrhenius behaviour and that the activation energy Ea scales linearly with the enthalpic interaction parameters χH between the polymer and the NF-SMA. Consequently, the thermodynamically most unstable, hypo-miscible systems (high χ) are the most kinetically stabilized. We relate the differences in Ea to measured and selectively simulated molecular self-interaction properties of the constituent materials and develop quantitative property–function relations that link thermal and mechanical characteristics of the NF-SMA and polymer to predict relative diffusion properties and thus morphological stability.
AB - Rapid increase in the power conversion efficiency of organic solar cells (OSCs) has been achieved with the development of non-fullerene small-molecule acceptors (NF-SMAs). Although the morphological stability of these NF-SMA devices critically affects their intrinsic lifetime, their fundamental intermolecular interactions and how they govern property–function relations and morphological stability of OSCs remain elusive. Here, we discover that the diffusion of an NF-SMA into the donor polymer exhibits Arrhenius behaviour and that the activation energy Ea scales linearly with the enthalpic interaction parameters χH between the polymer and the NF-SMA. Consequently, the thermodynamically most unstable, hypo-miscible systems (high χ) are the most kinetically stabilized. We relate the differences in Ea to measured and selectively simulated molecular self-interaction properties of the constituent materials and develop quantitative property–function relations that link thermal and mechanical characteristics of the NF-SMA and polymer to predict relative diffusion properties and thus morphological stability.
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U2 - 10.1038/s41563-020-00872-6
DO - 10.1038/s41563-020-00872-6
M3 - Article
C2 - 33432145
AN - SCOPUS:85100187956
SN - 1476-1122
VL - 20
SP - 525
EP - 532
JO - Nature Materials
JF - Nature Materials
IS - 4
ER -