N-Alkylthienopyrroledione versus benzothiadiazole pulling units in push–pull copolymers used for photovoltaic applications: density functional theory study

Jamin Ku, Yeongrok Gim, Yves Lansac and Yun Hee Jang

Phys. Chem. Chem. Phys., 2016, 18, 1017
DOI: 10.1039/C5CP06075C

Theoretical design and characterization of new terpolymer donors based on PTB7Ir for high-efficiency triplet-material-based organic photovoltaics

Shuangbao Li, Yang Chen, Zhen Li, Jianpo Zhang, Jie Chen, Yun Geng and Zhongmin Su

RSC Adv., 2022, 12, 8578
DOI: 10.1039/D2RA00033D

Pushing to the low limits: tetraazaanthracenes with very low-lying LUMO levels and near-infrared absorption

Dominique Mario Gampe, Stefan Schramm, Florian Nöller, Dieter Weiß, Helmar Görls, Panče Naumov and Rainer Beckert

Chem. Commun., 2017, 53, 10220
DOI: 10.1039/C7CC05224C

Electronic couplings and rates of excited state charge transfer processes at poly(thiophene-co-quinoxaline)–PC71BM interfaces: two- versus multi-state treatments

Tuuva Kastinen, Demetrio Antonio da Silva Filho, Lassi Paunonen, Mathieu Linares, Luiz Antonio Ribeiro Junior, Oana Cramariuc and Terttu I. Hukka

Phys. Chem. Chem. Phys., 2019, 21, 25606
DOI: 10.1039/C9CP04837E

Design of single-porphyrin donors toward high open-circuit voltage for organic solar cells via an energy level gradient-distribution screening strategy of fragments: a theoretical study

Li-Na Wu, Ming-Yue Sui, Song Xiao, Yu-Zhong Xie and Guang-Yan Sun

Phys. Chem. Chem. Phys., 2020, 22, 4015
DOI: 10.1039/C9CP04903G

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

Morphological control of organic–inorganic perovskite layers by hot isostatic pressing for efficient planar solar cells

Toshinori Matsushima, Takashi Fujihara, Chuanjiang Qin, Shinobu Terakawa, Yu Esaki, Sunbin Hwang, Atula S. D. Sandanayaka, William J. Potscavage and Chihaya Adachi

J. Mater. Chem. A, 2015, 3, 17780
DOI: 10.1039/C5TA03796D

Computational design of donor–acceptor stacked polycyclic aromatic hydrocarbons as photocatalytic sites in carbon dots

Tomáš Hrivnák, Martin Pykal, Andrey L. Rogach, Michal Otyepka and Miroslav Medveď

Nanoscale, 2025, 17, 22834
DOI: 10.1039/D5NR02170G

Construction of a 9,9′-bifluorenylidene-based small molecule acceptor materials by screening conformation, steric configuration and repeating unit number: a theoretical design and characterization

Ming-Yue Sui, Yun Geng, Guang-Yan Sun and Jian-Ping Wang

J. Mater. Chem. C, 2017, 5, 10343
DOI: 10.1039/C7TC03496B

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

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

Influence of molecular orientation on photovoltaic performance in double donor with fullerene and non-fullerene acceptor-based heterojunctions

Mohd Shavez and S. Mahapatra

Phys. Chem. Chem. Phys., 2025, 27, 13403
DOI: 10.1039/D5CP00849B

Theoretical design and characterization of pyridalthiadiazole-based chromophores with fast charge transfer at donor/acceptor interface toward small molecule organic photovoltaics

Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Hong-Ze Gao, Yong-Qing Qiu and Zhong-Min Su

RSC Adv., 2015, 5, 29401
DOI: 10.1039/C5RA00785B

Rational design of (D-A) copolymers towards high efficiency organic solar cells: DFT and TD-DFT study

Walid Taouali, Mark E. Casida, Sami Znaidia and Kamel Alimi

Journal of Molecular Graphics and Modelling, 2019, 89, 139
DOI: 10.1016/j.jmgm.2019.03.014

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

Density functional theory analysis for the limitations of fluoranthene-fused imide based small molecule acceptor materials in photovoltaic performance

Li-Na Wu, Hang Yin, Ming-Yang Li, Guang-Yan Sun and Guang-De Jin

Computational and Theoretical Chemistry, 2019, 1156, 37
DOI: 10.1016/j.comptc.2019.04.005

Photovoltaic and charge transfer analysis of perylene diimide dimer systems

Andrew G. Smith and Kevin L. Shuford

Journal of Photochemistry and Photobiology A: Chemistry, 2018, 367, 115
DOI: 10.1016/j.jphotochem.2018.07.048

Nonfullerene Acceptors for Organic Photovoltaics: From Conformation Effect to Power Conversion Efficiencies Prediction

Ming-Yue Sui, Zi-Rui Yang, Yun Geng, Guang-Yan Sun, LiHong Hu and Zhong-Min Su

Solar RRL, 2019, 3
DOI: 10.1002/solr.201900258

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

Anomalous (Exergonic) Behavior in the Transfer of Electrons between Donors and Acceptors: Mobility, Energy, Caloric Capacity, and Entropy

Ana M. Cabanas, Juan César Flores Araya, Ignacio A. Jessop and Fernando Humire

ACS Omega, 2022, 7, 35153
DOI: 10.1021/acsomega.2c04094

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

Photoinduced charge transfer assisted through external electric field and ternary hydrogen bonding strategies

Huijie Guo, Xinyue Wang, Cong Shen, Meixia Zhang, Tõnu Pullerits and Peng Song

Journal of Molecular Liquids, 2024, 413, 125892
DOI: 10.1016/j.molliq.2024.125892

Phosphorene quantum dot-fullerene nanocomposites for solar energy conversion: An unexplored inorganic-organic nanohybrid with novel photovoltaic properties

Biplab Rajbanshi, Moumita Kar, Pallavi Sarkar and Pranab Sarkar

Chemical Physics Letters, 2017, 685, 16
DOI: 10.1016/j.cplett.2017.07.033

A series of bowl-shaped PDI dimers designed for organic photovoltaic cells through engineering N-annulated bridge towards potential alternatives of PDI bridged dimer acceptors

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

Dyes and Pigments, 2018, 148, 394
DOI: 10.1016/j.dyepig.2017.09.032

Extension of π-conjugation and enhancement of electron-withdrawing ability at terminal indenedione for A-π-D-π-A small molecules for application in organic solar cells

Chongping Song, Zhixiang Wang, Jiaqi Li, Yanan Chen, Fei Zhao and Houyu Zhang

Organic Electronics, 2020, 81, 105679
DOI: 10.1016/j.orgel.2020.105679

Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach

Maham Salim, Mahira Rafiq, Rasheed Ahmad Khera, Maira Arshad and Javed Iqbal

Solar Energy, 2022, 233, 31
DOI: 10.1016/j.solener.2022.01.016

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

Origin of Different Photovoltaic Activities in Regioisomeric Small Organic Molecule Solar Cells: The Intrinsic Role of Charge Transfer Processes

Santu Biswas, Anup Pramanik and Pranab Sarkar

J. Phys. Chem. C, 2018, 122, 14296
DOI: 10.1021/acs.jpcc.8b02821

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

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

Effect of electron‐withdrawing groups on photovoltaic performance of thiophene‐vinyl‐thiophene derivative and benzochalcogenadiazole based copolymers: A computational study

Labanya Bhattacharya, Smruti R. Sahoo, Sagar Sharma and Sridhar Sahu

Int J of Quantum Chemistry, 2019, 119
DOI: 10.1002/qua.25982

Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic application: A DFT study

Labanya Bhattacharya, Gautomi Gogoi, Sagar Sharma, Alex Brown and Sridhar Sahu

Materials Today Communications, 2021, 28, 102555
DOI: 10.1016/j.mtcomm.2021.102555

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

Computational analysis of ligand design for Ru half-sandwich sensitizers in bulk heterojunction (BHJ) solar cells: Exploring the role of –NO2 group position and π-conjugation in optimizing efficiency

Said Kerraj, Amine Harbi, Kassem El Mecherfi, Mohamed Moussaoui, Mohammed Salah, Said Belaaouad and Moutaabbid Mohammed

Journal of the Indian Chemical Society, 2024, 101, 101148
DOI: 10.1016/j.jics.2024.101148

In‐depth probe of researching interfacial charge transfer process for organic solar cells: A promising bisadduct fullerene derivatives acceptor

Ming‐Yang Li, Hang Yin, Ming‐Yue Sui, Fei Wang, Yan‐Hui Liu and Guang‐Yan Sun

Int J of Quantum Chemistry, 2019, 119
DOI: 10.1002/qua.25938

Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight

Labanya Bhattacharya, Sagar Sharma and Sridhar Sahu

Int J of Quantum Chemistry, 2021, 121
DOI: 10.1002/qua.26524

A Theoretical Perspective on the Photovoltaic Performance of S,N-Heteroacenes: An Even–Odd Effect on the Charge Separation Dynamics

Santu Biswas, Anup Pramanik, Sougata Pal and Pranab Sarkar

J. Phys. Chem. C, 2017, 121, 2574
DOI: 10.1021/acs.jpcc.6b11471

Theoretical enhancement of the electronic and optical properties of a new D-π-A-π-D synthesized donor molecule for a new generation of fullerene-based bulk heterojunction (BHJ) for new organic solar cells devices

Samaher Chebil, Mourad chemek, Tarek Mestiri and Kamel Alimi

Journal of Molecular Graphics and Modelling, 2022, 115, 108226
DOI: 10.1016/j.jmgm.2022.108226

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

Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation

Lu-Lu Fu, Hua Geng, Guo Wang, Yu-Ai Duan, Yun Geng, Qian Peng, Rui Zhu, Tian-tian Xiao, Wen Wang and Yi Liao

Theor Chem Acc, 2018, 137
DOI: 10.1007/s00214-018-2242-z

Polythiophene: From Fundamental Perspectives to Applications

Thaneshwor P. Kaloni, Patrick K. Giesbrecht, Georg Schreckenbach and Michael S. Freund

Chem. Mater., 2017, 29, 10248
DOI: 10.1021/acs.chemmater.7b03035

A theoretical exploration of charge transfer dynamics in PTB7Ir/PC71BM triplet-material-based organic photovoltaics

Shuang-Bao Li, Yun Geng and Zhong-Min Su

Organic Electronics, 2020, 87, 105956
DOI: 10.1016/j.orgel.2020.105956

Theoretical studies of new iridium-based terpolymer donors for high-efficiency triplet-material-based organic photovoltaics: Incorporation of different iridium(III) complexes

Shuangbao Li, Yang Chen, Zian Wang, Jie Chen, Jianpo Zhang, Jianhang Nie, Yingchen Duan, Yun Geng and Zhongmin Su

Materials Chemistry and Physics, 2023, 302, 127780
DOI: 10.1016/j.matchemphys.2023.127780

End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach

Mahira Rafiq, Maham Salim, Safia Noreen, Rasheed Ahmad Khera, Sadia Noor, Umer Yaqoob and Javed Iqbal

Journal of Molecular Liquids, 2022, 345, 118138
DOI: 10.1016/j.molliq.2021.118138

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

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

Rational molecular design of star-shaped small molecule donors based on BODIPY for high-performance organic solar cells applications

Xinhao Zhang, Wenmin Xiao, Jingfan Xin and Ruifa Jin

Computational and Theoretical Chemistry, 2026, 1256, 115629
DOI: 10.1016/j.comptc.2025.115629

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

Photoinduced Electron Transfer in Organic Solar Cells

Peng Song, Yuanzuo Li, Fengcai Ma, Tõnu Pullerits and Mengtao Sun

The Chemical Record, 2016, 16, 734
DOI: 10.1002/tcr.201500244

Terminal Modulation of D−π–A Small Molecule for Organic Photovoltaic Materials: A Theoretical Molecular Design

Yahui Cui, Ping Li, Chongping Song and Houyu Zhang

J. Phys. Chem. C, 2016, 120, 28939
DOI: 10.1021/acs.jpcc.6b09927

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