Unveiling symmetry: a comparative analysis of asymmetric and symmetric non-fullerene acceptors in organic solar cells

Rudranarayan Khatua and Anirban Mondal

J. Mater. Chem. C, 2024, 12, 7627
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A π-extended triphenylamine based dopant-free hole-transporting material for perovskite solar cells via heteroatom substitution

Mengyao Hao, Davin Tan, Weijie Chi and Ze-sheng Li

Phys. Chem. Chem. Phys., 2022, 24, 4635
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Rational design of non-fullerene acceptors via side-chain and terminal group engineering: a computational study

Rudranarayan Khatua, Bibhas Das and Anirban Mondal

Phys. Chem. Chem. Phys., 2023, 25, 7994
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Molecular engineering and structure–property relationship based on D–A chlorophyll derivative and the application in organic solar cells

Kaiyan Zhang, Ting Li, Peng Song, Fengcai Ma and Yuanzuo Li

Phys. Chem. Chem. Phys., 2024, 26, 25607
DOI: 10.1039/D4CP02154A

Theoretical studies on the effects of π-bridge engineering on the photoelectric performance of Y6

Meizhen Tao, Liang Peng and Feng Long Gu

New J. Chem., 2022, 46, 19963
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Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

Mingwei Cao, Lei Wang, Huanhuan Gao, Hao Jiang and Haiyang Song

New J. Chem., 2023, 47, 1797
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An asymmetric A–DA′D–π-A type non-fullerene acceptor for high-performance organic solar cells

Zhe Zhang, Dawei Li, Huarui Zhang, Xueqin Ma, Ya-Nan Chen, Andong Zhang, Xiaoyun Xu, Yahui Liu, Zaifei Ma and Zhishan Bo

J. Mater. Chem. C, 2022, 10, 2792
DOI: 10.1039/D1TC04425G

Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study

Muhammad Khalid, Noor Fatima, Muhammad Arshad, Muhammad Adeel, Ataualpa A. C. Braga and Tansir Ahamad

RSC Adv., 2024, 14, 20441
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Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

Cai-Rong Zhang, Hai-Yuan Yu, Mei-Ling Zhang, Xiao-Meng Liu, Yu-Hong Chen, Zi-Jiang Liu, You-Zhi Wu and Hong-Shan Chen

Phys. Chem. Chem. Phys., 2023, 25, 25465
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Insights into the Charge-Transfer Mechanism and Stacking Structures in a Large Sample of Donor/Acceptor Models of a Non-Fullerene Organic Solar Cell

Li-Li Wang, Hai-Ping Zhou, Zhi-Wen Zhao, Qing-Qing Pan, Jin-Hong Han, Si-Qi Bao and Zhongmin Su

ACS Sustainable Chem. Eng., 2023, 11, 9172
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The Excited State and Charge Transfer of Two Nonfullerene Acceptors from First-Principles Many-Body Green’s Function Theory

Xinyue Bai, Guokui Liu, Yunzhi Li, Guangli Zhou, Xia Leng, Qiying Xia, Yaoyao Wei and Mark Hoffmann

Journal of Chemistry, 2022, 2022, 1
DOI: 10.1155/2022/4814131

Computational Design of Crescent Shaped Promising Nonfullerene Acceptors with 1,4-Dihydro-2,3-quinoxalinedione Core and Different Electron-withdrawing Terminal Units for Photovoltaic Applications

Labanya Bhattacharya, Alex Brown, Sagar Sharma and Sridhar Sahu

J. Phys. Chem. A, 2022, 126, 7110
DOI: 10.1021/acs.jpca.2c03906

Probing the effect of acceptor engineering in benzothiadiazole-based D-A-D-typed hole-transporting materials for perovskite solar cells

Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, Jie Yang, Xiao-Rui Zhu, Jing-Lun Liu and Xing-Lei Xu

Synthetic Metals, 2022, 289, 117136
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Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach

Talha Hassan, Muhammad Adnan, Riaz Hussain, Fakhar Hussain and Muhammad Usman Khan

J of Physical Organic Chem, 2023, 36
DOI: 10.1002/poc.4507

Efficient Organic Solar Cells Enabled by Structurally Modified Quinoxaline-Based Small Molecule Acceptors with Brominated End Groups

Wanting Yao, Xiaoyu Zhang, Zezhou Liang, Haimei Wu, Jiahao Liu, Tianyi Zhao, Yuchen Zhou, Weiping Wang, Shujuan Liu, Baofeng Zhao, Zhiyuan Cong, Qinghao Yang and Chao Gao

ACS Appl. Energy Mater., 2025, 8, 3866
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Asymmetric molecular engineering in recent nonfullerene acceptors for efficient organic solar cells

Jinsheng Song and Zhishan Bo

Chinese Chemical Letters, 2023, 34, 108163
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Utilizing hybridization effects to tune morphology and electron mobility of Y6 through asymmetric small- and large-scale modifications of terminal groups

Xiping Zhu, Zhijun Cao, Huake Liu and Shaohui Zheng

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0255271

Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects

Kai-Xin Liu, Jie Yang, Yang Bai and Quan-Song Li

J. Phys. Chem. A, 2023, 127, 8985
DOI: 10.1021/acs.jpca.3c04347

Theoretically probing the asymmetric effect of donor for all-small-molecule organic solar cells

You-Liang Li, Jin-Hong Han, Ying Sun, Zhi-Wen Zhao, Qing-Qing Pan, Xing-Man Liu and Zhong-Min Su

Computational and Theoretical Chemistry, 2025, 1248, 115214
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Molecular description of charge transport in the IDIC non-fullerene acceptor for organic solar cells

M. Andrea, K. Kordos, E. Lidorikis and D.G. Papageorgiou

Computational Materials Science, 2022, 202, 110978
DOI: 10.1016/j.commatsci.2021.110978

Correction of the calculation method of CT state energy in ITIC and Y6 acceptor systems

Jin-Ling Lan, Xiang-Nan Liu, Chun-Ni Xiao, Ming-Yue Sui and Guang-Yan Sun

Journal of Photochemistry and Photobiology A: Chemistry, 2024, 456, 115821
DOI: 10.1016/j.jphotochem.2024.115821

The Effect of Miscibility and Morphology of Porphyrin Donors and Non‐Fullerene Acceptors on Exciton Dissociation Processes: A Quantum Chemical and Molecular Dynamics Study

Li‐Na Wu, Ming‐Yang Li, Jiu‐Chang Huang and Guang‐Yan Sun

ChemPhotoChem, 2023, 7
DOI: 10.1002/cptc.202300011

DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells

Saliha Sabir, N.M.A. Hadia, Javed Iqbal, Rana Farhat Mehmood, Sahar Javaid Akram, Muhammad Imran Khan, Ahmed M. Shawky, Muhmmad Raheel, H.H Somaily and Rasheed Ahmad Khera

Chemical Physics Letters, 2022, 806, 140026
DOI: 10.1016/j.cplett.2022.140026

Theoretical exploration of the molecular stacking and charge transfer mechanism of PBQx:Y6 OSCs

Qiuhua Liu, Chongchen Xiang, Qingxing Wu, Zaichun Zhou, Yingping Zou and Wanqiang Liu

Surfaces and Interfaces, 2024, 44, 103767
DOI: 10.1016/j.surfin.2023.103767

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Kaiyan 凯彦 Zhang 张, Peng 朋 Song 宋, Fengcai 凤才 Ma 马 and Yuanzuo 源作 Li 李

Chinese Phys. B, 2024, 33, 068402
DOI: 10.1088/1674-1056/ad2a6a

In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%

Muhammad Yasir Mehboob, Rania Zaier, Riaz Hussain, Muhammad Adnan, Malik Muhammad Asif Iqbal, Zobia Irshad, Ibtsam Bilal and Muhammad Ramzan Saeed Ashraf Janjua

Computational and Theoretical Chemistry, 2022, 1208, 113555
DOI: 10.1016/j.comptc.2021.113555