The conversion of donor to acceptor and rational design for diketopyrrolopyrrole-containing small molecule acceptors by introducing nitrogen-atoms for organic solar cells

Jie Pan, Hang Yin, Yu-Zhong Xie, Guang-Yan Sun and Zhong-Min Su

RSC Adv., 2017, 7, 31800
DOI: 10.1039/C7RA02360J

Can we utilize the higher Frenkel exciton state in biazulene diimides-based non-fullerene acceptors to promote charge separation at the donor/acceptor interface?

Yue-Jian Liang, Zhi-Wen Zhao, Yun Geng, Qing-Qing Pan, Hao-Yu Gu, Liang Zhao, Min Zhang, Shui-Xing Wu and Zhong-Min Su

New J. Chem., 2020, 44, 9767
DOI: 10.1039/D0NJ01245A

A comparative study of a fluorene-based non-fullerene electron acceptor and PC61BM in an organic solar cell at a quantum chemical level

Qing-Qing Pan, Shuang-Bao Li, Yong Wu, Guang-Yan Sun, Yun Geng and Zhong-Min Su

RSC Adv., 2016, 6, 81164
DOI: 10.1039/C6RA08364A

Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation

Qing-Qing Pan, Shuang-Bao Li, Ying-Chen Duan, Yong Wu, Ji Zhang, Yun Geng, Liang Zhao and Zhong-Min Su

Phys. Chem. Chem. Phys., 2017, 19, 31227
DOI: 10.1039/C7CP05938H

Theoretical design of three-dimensional non-fullerene acceptor materials based on an arylenediimide unit towards high efficiency organic solar cells

Qing-Qing Pan, Shuang-Bao Li, Yong Wu, Ji Zhang, Hai-Bin Li, Yun Geng, Min Zhang and Zhong-Min Su

New J. Chem., 2017, 41, 3857
DOI: 10.1039/C6NJ03932D

Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells

Kuo Wang, Chaorong Guo, Zhennan Li, Rui Zhang, Zhimin Feng, Gengkun Fang, Di Huang, Jiaojiao Liang, Ling Zhao and Zicha Li

Mol. Syst. Des. Eng., 2023, 8, 799
DOI: 10.1039/D2ME00265E

A unified evaluation descriptor for π-bridges applied to metalloporphyrin derivatives

Meng-Tian Han, Liu Wu, Jian-Ping Wang, Ming-Yue Sui and Guang-Yan Sun

Phys. Chem. Chem. Phys., 2024, 26, 23962
DOI: 10.1039/D4CP02787F

A screening of properties and application based on dimerized fused-ring non-fullerene acceptors: influence of CC, C–C, spiro-C linkers

Ming-Yue Sui, Song Xiao, Fei Wang and Guang-Yan Sun

J. Mater. Chem. C, 2021, 9, 13162
DOI: 10.1039/D1TC03300J

Nonlinear properties of benzothiadiazole-based intramolecular charge-transfer compounds

Xiang-Zhao Zhu, Hong-Dan Hu, Song-Hua Chen, Yuan-Ming Li, Jian-Feng Yan and Yao-Feng Yuan

New J. Chem., 2023, 47, 4299
DOI: 10.1039/D2NJ06157K

Two-dimensional confined electron donor–acceptor co-intercalated inorganic/organic nanocomposites: an effective photocatalyst for dye degradation

Shufang Zheng, Jun Lu, Jingjing Shi and Xue Duan

RSC Adv., 2017, 7, 2789
DOI: 10.1039/C6RA25534E

Theoretical study of the tuning role of β-methylthio or β-methylselenyl on the charge-transport properties of acenedithiophenes derivatives

Hui-Yuan Li, Gui-Ya Qin, Pan-Pan Lin, Xiao-Qi Sun, Jian-Xun Fan, Rui Wang, Hui Li, Lu-Yi Zou, Jing-Fu Guo and Ai-Min Ren

Phys. Chem. Chem. Phys., 2023, 25, 10313
DOI: 10.1039/D3CP00567D

Terminal Modulation in Search of a Balance between Hole Transport and Electron Transfer at the Interface for BODIPY-Based Organic Solar Cells

Zhi-Wen Zhao, Qing-Qing Pan, Ying-Chen Duan, Yong Wu, Yun Geng, Shui-Xing Wu and Zhong-Min Su

J. Phys. Chem. C, 2019, 123, 6407
DOI: 10.1021/acs.jpcc.8b12476

An Updated Strategy for Designing Non-Fullerene Acceptors by the Lowest Singlet and Triplet States Excitation: Influence of Periodical Substitution from O, S, and Se to Te for BAE Derivatives

Ming-Yue Sui, Ming-Yang Li, Guang-Yan Sun and Zhong-Min Su

J. Phys. Chem. C, 2019, 123, 11397
DOI: 10.1021/acs.jpcc.9b00498

Effects of Different Ring‐Expanded Strategies for Nonfullerene Acceptors in Organic Photovoltaics under Donor and Acceptor Excitation

Ming-Yue Sui, Ming-Yang Li, Yue Ren and Guang-Yan Sun

Solar RRL, 2021, 5
DOI: 10.1002/solr.202000615

Theoretical Investigation on Porphyrin-Based Small Molecules as Donor Materials for Photovoltaic Applications

Xiaorui Liu, Chengzhi Huang and Ming Li

J. Phys. Chem. C, 2016, 120, 27148
DOI: 10.1021/acs.jpcc.6b09437

Ternary System with Intermolecular Hydrogen Bond: Efficient Strategy to High-Performance Nonfullerene Organic Solar Cells

Xinrui Li, Xiaoyang Du, Hui Lin, Xiao Kong, Lijuan Li, Lei Zhou, Caijun Zheng and Silu Tao

ACS Appl. Mater. Interfaces, 2019, 11, 15598
DOI: 10.1021/acsami.9b02121

Theoretical study of the effect of D-A type polymer donors on the performance of Y6-based organic solar cells

Jin-Hong Han, Li-Li Wang, Hai-Ping Zhou, Zhi-Wen Zhao, Xing-Man Liu, Qing-Qing Pan and Zhong-Min Su

Organic Electronics, 2024, 124, 106963
DOI: 10.1016/j.orgel.2023.106963

Insight into the optoelectronic characteristics of diimide-based acceptors in organic solar cells by performing DFT calculation and molecular dynamics simulation

Qing-Qing Pan, Zhi-Wen Zhao, Yong Wu and Yun Geng

Journal of Molecular Graphics and Modelling, 2020, 94, 107488
DOI: 10.1016/j.jmgm.2019.107488

A theoretical exploration of the effect of fluorine and cyano substitutions in diketopyrrolopyrrole-based polymer donor for organic solar cells

Zhi-Wen Zhao, Qing-Qing Pan, Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Min Zhang and Zhong-Min Su

Journal of Molecular Graphics and Modelling, 2017, 77, 9
DOI: 10.1016/j.jmgm.2017.07.027

Theoretical Study on Understanding the Effects of Core Structure and Energy Level Tuning on Efficiency of Nonfullerene Acceptors in Organic Solar Cells

Saju Joseph, Mahesh Kumar Ravva, Binny A Davis, Sabu Thomas and Nandakumar Kalarikkal

Advcd Theory and Sims, 2021, 4
DOI: 10.1002/adts.202100019

DFT molecular modeling studies of D-π-A-π-D type cyclopentadithiophene-diketopyrrolopyrrole based small molecules donor materials for organic photovoltaic cells

Rania Zaier and Sahbi Ayachi

Optik, 2021, 239, 166787
DOI: 10.1016/j.ijleo.2021.166787

Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?

Shuang-Bao Li, Yun Geng, Yu-Ai Duan, Guang-Yan Sun, Min Zhang, Yong-Qing Qiu and Zhong-Min Su

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4972005

Design of Hexabenzocoronene Derivatives as Non-Fullerene Acceptors in Organic Photovoltaics by Bridging Dimers and Modulating Structural Twists

Ming-Yue Sui, Qing Qing Pan, Hang Yin, Guang-Yan Sun, Yun Geng and Zhong-Min Su

Sol. RRL, 2017, 1, 1700060
DOI: 10.1002/solr.201700060

Does Fluorination Necessarily Lead to Efficiency Gains in Non-fullerene-Based Organic Solar Cells? A Theoretical Exploration

Qi Wu, Jing Gao, Lan Zhang, Yun Geng and Changhua Wang

J. Phys. Chem. Lett., 2025, 16, 9011
DOI: 10.1021/acs.jpclett.5c01833

Non-Fullerene Acceptor-Based Solar Cells: From Structural Design to Interface Charge Separation and Charge Transport

Qungui Wang, Yuanzuo Li, Peng Song, Runzhou Su, Fengcai Ma and Yanhui Yang

Polymers, 2017, 9, 692
DOI: 10.3390/polym9120692

Exploring more effective polymer donors for the famous non-fullerene acceptor ITIC in organic solar cells by increasing electron-withdrawing ability

Qing-Qing Pan, Shuang-Bao Li, Yong Wu, Yun Geng, Min Zhang and Zhong-Min Su

Organic Electronics, 2018, 53, 308
DOI: 10.1016/j.orgel.2017.11.002

A theorectical design of performant chlorinated benzothiadiazole-based polymers as donor for organic photovoltaic devices

Zhi-Wen Zhao, Qing-Qing Pan, Yun Geng, Shui-Xing Wu, Min Zhang, Liang Zhao and Zhong-Min Su

Organic Electronics, 2018, 61, 46
DOI: 10.1016/j.orgel.2018.06.047

Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application

Rabia Saleem, Afifa Farhat, Rasheed Ahmad Khera, Peter Langer and Javed Iqbal

Computational and Theoretical Chemistry, 2021, 1197, 113154
DOI: 10.1016/j.comptc.2021.113154

Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells

Zhi-Wen Zhao, Qing-Qing Pan, Shui-Xing Wu, Yong Wu, Min Zhang, Liang Zhao, Ting Gao, Yun Geng and Zhong-Min Su

Theor Chem Acc, 2018, 137
DOI: 10.1007/s00214-018-2228-x

A theoretical exploration on why the replacement of hexyl group by alkoxycarbonyl in P3HT could greatly improve the performance of non-fullerene organic solar cell

Qing-Qing Pan, Zhi-Wen Zhao, Yong Wu, Yun Geng, Min Zhang and Zhong-Min Su

Journal of the Taiwan Institute of Chemical Engineers, 2019, 100, 160
DOI: 10.1016/j.jtice.2019.04.018

Triphenylamine-Based Push–Pull Molecule for Photovoltaic Applications: From Synthesis to Ultrafast Device Photophysics

Oleg V. Kozlov, Xiaomeng Liu, Yuriy N. Luponosov, Alexander N. Solodukhin, Victoria Y. Toropynina, Jie Min, Mikhail I. Buzin, Svetlana M. Peregudova, Christoph J. Brabec, Sergei A. Ponomarenko and Maxim S. Pshenichnikov

J. Phys. Chem. C, 2017, 121, 6424
DOI: 10.1021/acs.jpcc.6b12068

Theoretical study of new 3-(methylthio)-8-phenyl-8H-thieno[2,3-b]indole derivatives for application in DSSC: Solvent effect, adsorption process on the surface of TiO2

Mohammed Elkabous and Yasser Karzazi

Arabian Journal of Chemistry, 2024, 17, 105457
DOI: 10.1016/j.arabjc.2023.105457

Monomer morphology selection rules for an accurate design of bulk heterojunction: An updated theoretical account

Yi‐Zhou Xu, Jiu‐Chang Huang, Ming‐Yue Sui, Guang‐Yan Sun, Chun‐Ni Xiao and Yi Peng

Int J of Quantum Chemistry, 2023, 123
DOI: 10.1002/qua.27092

Design and characteration of planar star-shaped oligomer electron donors for organic solar cells: a DFT study

Dongmei Wang and Zhiyuan Geng

Can. J. Chem., 2015, 93, 1181
DOI: 10.1139/cjc-2015-0096

Experimental and theoretical insights into the enhanced intramolecular charge transfer fluorescence of a 3(2H)-furanone based d-π-A compounds tailored with dialkyl chains

Yousif Al-Harrasi, Sariya A. Al-Hadhrami, Beena Varghese, Saleh N. Al.Busafi, FakhrEldin O. Suliman and Salma M. Al Kindy

Journal of Molecular Structure, 2021, 1239, 130500
DOI: 10.1016/j.molstruc.2021.130500

Quantum chemical study of end-capped acceptor and bridge on triphenyl diamine based molecules to enhance the optoelectronic properties of organic solar cells

Kinza Jaffar, Zainab Mufarreh Elqahtani, Qaba Qusain Afzal, Muhammad Ans, Saima Riaz, Muhammad Asif Tahir, Javed Iqbal, Zakaria M.M. Mahmoud, Z.A. Alrowaili and M.S. Al-Buriahi

Polymer, 2022, 245, 124675
DOI: 10.1016/j.polymer.2022.124675

Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology

Walid Taouali and Kamel Alimi

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06120-x

Optoelectronic properties of cyclopentadithiophene-based donor–acceptor copolymers as donors in bulk heterojunction organic solar cells: A theoretical study

Rania Zaier, Maria Pilar De La Cruz, Fernando Langa De La Puente and Sahbi Ayachi

Journal of Physics and Chemistry of Solids, 2020, 145, 109532
DOI: 10.1016/j.jpcs.2020.109532

Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

Rania Zaier, Arnaud Martel and Tomasz J. Antosiewicz

J. Phys. Chem. A, 2023, 127, 10555
DOI: 10.1021/acs.jpca.3c04866

Rational design non-fullerene acceptor-based high efficiency BHJ polymer solar cells through theoretical investigations

Qungui Wang, Zhaoyi Zeng, Xiangrong Chen, Qian Liu and Ming Xu

Journal of Photochemistry and Photobiology A: Chemistry, 2019, 383, 111985
DOI: 10.1016/j.jphotochem.2019.111985

Iridium(III) complex donors for triplet-material-based organic photovoltaics: a theoretical design strategy for enhanced charge separation

Shuangbao Li, Lingfeng Sheng, Zi'an Wang, Yang Chen and Zhongmin Su

Computational and Theoretical Chemistry, 2026, 1257, 115690
DOI: 10.1016/j.comptc.2026.115690

Review and Insights into the Impact of Transition Density Matrix (TDM) on the Optoelectronic Properties of Organic Solar Cells (OSCs)

Nimra Sultan, Riyadh Ramadhan Ikreedeegh and Muhammad Ramzan Saeed Ashraf Janjua

High Energy Chem, 2026, 60, 1
DOI: 10.1134/S0018143925601101

Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells

Muhammad Ans, Khurshid Ayub, Shabbir Muhammad and Javed Iqbal

Computational and Theoretical Chemistry, 2019, 1161, 26
DOI: 10.1016/j.comptc.2019.06.003

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

Designing of Efficient Acceptors for Organic Solar Cells: Molecular Modelling at DFT Level

Ahmad Irfan and Asif Mahmood

J Clust Sci, 2018, 29, 359
DOI: 10.1007/s10876-018-1338-x

Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics

Mingyue Sui, Shuangbao Li, Qingqing Pan, Guangyan Sun and Yun Geng

J Mol Model, 2017, 23
DOI: 10.1007/s00894-016-3205-8

The reason why a kind of diketopyrrolopyrrole‐analogue can act as acceptors: Theoretical study and characterization

Jie Pan, Fei Wang, Yi‐Qi Pan, Yu‐Zhong Xie, Guang‐Yan Sun and Guang‐De Jin

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25782

DFT Modeling of Novel Donor‐Acceptor (D‐A) Molecules Incorporating 3‐hexylthiophene (3HT) for Bulk Heterojunction Solar Cells

Dalila Khlaifia, Florian Massuyeau, Christopher P. Ewels, Jean‐Luc Duvail, Eric Faulques and Kamel Alimi

ChemistrySelect, 2017, 2, 10082
DOI: 10.1002/slct.201701481

Synthesis of thiazole-condensed germoles with enhanced electron-deficient properties

Weipeng Sun, Yohei Adachi and Joji Ohshita

Dyes and Pigments, 2022, 203, 110333
DOI: 10.1016/j.dyepig.2022.110333