@article{043813c293334c1b857df0a527ae652d,
title = "Intramolecular Chloro–Sulfur Interaction and Asymmetric Side-Chain Isomerization to Balance Crystallinity and Miscibility in All-Small-Molecule Solar Cells",
abstract = "Intramolecular Cl−S non-covalent interaction is introduced to modify molecular backbone of a benzodithiophene terthiophene rhodamine (BTR) benchmark structure, helping planarize and rigidify the molecular framework for improving charge transport. Theoretical simulations and temperature-variable NMR experiments clearly validate the existence of Cl−S non-covalent interaction in two designed chlorinated donors and explain its important role in enhancing planarity and rigidity of the molecules for enhancing their crystallinity. The asymmetric isomerization of side-chains further optimizes the molecular orientation and surface energy to strike a balance between its crystallinity and miscibility. This carefully manipulated molecular design helps result in increased carrier mobility and suppressed charge recombination to obtain simultaneously enhanced short-circuit current (Jsc) and fill factor (FF) and a very high efficiency of 15.73 % in binary all-small-molecule organic solar cells.",
keywords = "Crystallinity, Intramolecular Interaction, Miscibility, Small Molecule Donors, Solar Cells",
author = "Wei Gao and Mengyun Jiang and Ziang Wu and Baobing Fan and Wenlin Jiang and Ning Cai and Hua Xie and Lin, {Francis R.} and Jingdong Luo and Qiaoshi An and Woo, {Han Young} and Jen, {Alex K.Y.}",
note = "Funding Information: A. K. Y. J. thanks the sponsorship of the Lee Shau‐Kee Chair Professor (Materials Science), and the support from the APRC Grant of the City University of Hong Kong (9380086), the US Office of Naval Research (N00014‐20‐1‐2191), the Innovation Technology Fund (GHP/018/20SZ), the GRF grant (11307621) and CRF grant (C6023‐19GF) from the Research Grants Council of Hong Kong, Guangdong Major Project of Basic and Applied Basic Research (2019B030302007), Guangdong‐Hong Kong‐Macao Joint Laboratory of Optoelectronic and Magnetic Functional Materials (2019B121205002). National Natural Science Foundation of China (No 51779187). Funding Information: A. K. Y. J. thanks the sponsorship of the Lee Shau-Kee Chair Professor (Materials Science), and the support from the APRC Grant of the City University of Hong Kong (9380086), the US Office of Naval Research (N00014-20-1-2191), the Innovation Technology Fund (GHP/018/20SZ), the GRF grant (11307621) and CRF grant (C6023-19GF) from the Research Grants Council of Hong Kong, Guangdong Major Project of Basic and Applied Basic Research (2019B030302007), Guangdong-Hong Kong-Macao Joint Laboratory of Optoelectronic and Magnetic Functional Materials (2019B121205002). National Natural Science Foundation of China (No 51779187). Publisher Copyright: {\textcopyright} 2022 Wiley-VCH GmbH.",
year = "2022",
month = aug,
day = "15",
doi = "10.1002/anie.202205168",
language = "English",
volume = "61",
journal = "Angewandte Chemie - International Edition",
issn = "1433-7851",
publisher = "John Wiley and Sons Ltd",
number = "33",
}