Jungkweon Choi, Siin Kim, Mina Ahn, Jungmin Kim, Dae Won Cho, Doyeong Kim, Seunghwan Eom, Donghwan Im, Yujeong Kim, Sun Hee Kim, Kyung-Ryang Wee and Hyotcherl Ihee

Commun Chem, 2023, 6
DOI: 10.1038/s42004-023-00816-6

Concerning for the solvent-polarity-dependent conformational equilibrium and ESIPT mechanism in Pz3HC system: A novel insight

Hongyan Mu, Min Yang, Siqi Wang, Yifu Zhang, Xiaotong Guan, Hui Li and Guangyong Jin

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 317, 124412
DOI: 10.1016/j.saa.2024.124412

DFT and TD-DFT study of substituent effects on structure, spectroscopic and photoelectric characteristics of D-A dyes for solar cells

Jiayu Han, Tao Liu, Jingping Li, Peng Song and Yuanzuo Li

Materials Science in Semiconductor Processing, 2024, 178, 108421
DOI: 10.1016/j.mssp.2024.108421

Photoinduced Charge Transfer in Push/Pull Systems of Two-Photon Absorption

Wenhua Qiao, Guoqiang Duan, Jingang Wang, Jun Dong, Bin Pan and Xijiao Mu

ACS Omega, 2020, 5, 17275
DOI: 10.1021/acsomega.0c01482

Tuning near-infrared absorption in diketopyrrolopyrrole-based non-fullerene acceptors for efficient organic solar cells via end-group engineering: A combined DFT and SCAPS-1D study

Pankaj Kumar Kushwaha and Sunil Kumar Srivastava

Synthetic Metals, 2026, 318, 118117
DOI: 10.1016/j.synthmet.2026.118117

Highly efficient perovskite solar cells by tuning electronic structures of thienothiophene-based as hole transport materials

Bingjie Han, Zhuo Li and Yuanzuo Li

Molecular Physics, 2020, 118
DOI: 10.1080/00268976.2019.1644383

Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study

Corneliu I. Oprea, Petre Panait, Zahraa M. Essam, Reda M. Abd El-Aal and Mihai A. Gîrțu

Nanomaterials, 2020, 10, 662
DOI: 10.3390/nano10040662

Modulating the Charge Transfer and Optoelectronic Properties of Quinacridone‐Based A–D–A Solar Cell Materials by Benzothiadiazole Derivative Group Acceptors: A DFT Study

Pankaj Kumar Kushwaha and Sunil Kumar Srivastava

Int J of Quantum Chemistry, 2026, 126
DOI: 10.1002/qua.70169

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Peng Xu, Cai-Rong Zhang, You-Zhi Wu, Li-Hua Yuan, Yu-Hong Chen, Zi-Jiang Liu and Hong-Shan Chen

J. Phys. Chem. A, 2020, 124, 3626
DOI: 10.1021/acs.jpca.0c01746

Cosensitization of a Tetraethylene Glycol‐Substituted Unsymmetrical Zinc Phthalocyanine Sensitized Solar Cells with D131 Auxiliary Dye Exhibited Enhanced Efficiency

Suraj E. Kute, Rohit N. Ketkar, Kaustubh U. Jagushte, Harshada L. Sawant, Aryan Shah, Ganga Periyasamy, Sharmistha Dutta Choudhury and Nabanita Sadhukhan

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202404206

DFT/TD-DFT investigations on photovoltaic properties of N-Phenyl-N-(thiophen-2-yl)-1H-Pyrrol-2-amine and N,N-diphenylthiophen-2-amine based hexatriyne-thiophene Dye-sensitizers for DSSCs

Kehinde Gabriel Obiyenwa, Abimbola Modupe Olatunde, Dayo Felix Latona, Willaim Ojoniko Anthony, Pelumi Gabriel Adebayo and Banjo Semire

Mong. J. Chem., 2025, 26, 7
DOI: 10.5564/mjc.v26i54.3807

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

Simultaneously enhanced efficiency of eco-friendly structural characterization of the dithienocyclopentacarbazole donor based acceptors with narrow bandgap for high-performance organic solar cells

Muhammad Ans, Ahtsham Ayub, Norah Alwadai, Alvina Rasool, Muhammad Zahid, Javed Iqbal and M S Al-Buriahi

J. Phys. D: Appl. Phys., 2022, 55, 235501
DOI: 10.1088/1361-6463/ac53c8

Revealing the photoelectric performance and multistep electron transfer mechanism in D-A-π-A dyes coupled with a chlorophyll derivative for co-sensitized solar cells

Canpu Yang, Ting Liu, Peng Song, Fengcai Ma and Yuanzuo Li

Journal of Molecular Liquids, 2022, 368, 120797
DOI: 10.1016/j.molliq.2022.120797

Enhanced photoelectric and photocatalysis performances of quinacridone derivatives by forming D-π-A-A structure

Dongpeng Zhao, Reza Medi Saputra, Peng Song, Yanhui Yang, Fengcai Ma and Yuanzuo Li

Solar Energy, 2020, 201, 872
DOI: 10.1016/j.solener.2020.03.053

Dye sensitized solar cell action of Sn(IV)tetrakis(4-pyridyl) porphyrins as a function of axial ligation and pyridine protonation

Pavithra Jayachandran, Abiram Angamuthu and Praveena Gopalan

J IRAN CHEM SOC, 2021, 18, 1523
DOI: 10.1007/s13738-020-02129-0

Influence of Different Molecular Design Strategies on Photovoltaic Properties of a Series of Triphenylamine-Based Organic Dyes for Dye-Sensitized Solar Cells: Insights from Theoretical Investigations

Panpan Heng, Beibei An, Hehe Ren, Yuhang Hu, Xugeng Guo, Lemin Mao, Li Wang and Jinglai Zhang

J. Phys. Chem. C, 2020, 124, 15036
DOI: 10.1021/acs.jpcc.0c04119

Theoretical insights into the excited state processes of a novel fluorescent probe for thiophenol with large Stokes shift

Zhangrong Lou, Jinfeng Zhao and Debin Ji

Journal of Photochemistry and Photobiology A: Chemistry, 2022, 425, 113691
DOI: 10.1016/j.jphotochem.2021.113691

A DFT study of influence of dichloromethane solvent and electric field on light absorption and electronic properties of two Quinoxaline-based solar cells

Xiaolong Shi, Dongpeng Zhao, Lihai Wang and Yuanzuo Li

Optik, 2020, 219, 165030
DOI: 10.1016/j.ijleo.2020.165030

Designing small molecule hole transport materials for high hole mobility by core structure substitution: a DFT investigation

Yuqiang Huang and Yuanzuo Li

Res Chem Intermed, 2024, 50, 2561
DOI: 10.1007/s11164-024-05277-7

Rational design of π bridge to forecast photoelectric performance of dye

Penghui Ren, Anmin Liu and Maozhong An

Modelling Simul. Mater. Sci. Eng., 2021, 29, 045007
DOI: 10.1088/1361-651X/abe927

Cobalt in N-doped carbon matrix catalyst for chemoselective hydrogenation of nitroarenes

Yihu Dai, Chunyang Jiang, Min Xu, Bo Bian, Di Lu and Yanhui Yang

Applied Catalysis A: General, 2019, 580, 158
DOI: 10.1016/j.apcata.2019.04.033

Enhancement of one- and two-photon absorption and visualization of intramolecular charge transfer of pyrenyl-contained derivatives

Jia Wei, Yuanzuo Li, Peng Song, Yanhui Yang and Fengcai Ma

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 245, 118897
DOI: 10.1016/j.saa.2020.118897

Tuning fluorescence behavior and ESIPT reaction of 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone by introducing different groups

Changjiao Shang, Yunjian Cao, Chaofan Sun and Yuanzuo Li

Journal of Luminescence, 2021, 235, 118059
DOI: 10.1016/j.jlumin.2021.118059

Investigation of photocatalytic performance of GQD/Ir(III) complex nanocomposite: Effect of π-conjugation

Peng Cui and Yuan Xue

Journal of Alloys and Compounds, 2023, 960, 170668
DOI: 10.1016/j.jallcom.2023.170668

Screening the Optimal Probe by Expounding the ESIPT Mechanism and Photophysical Properties in Bis-HBX with Multimodal Substitutions

Min Yang, Hongyan Mu, Jiaan Gao, Qi Zhen, Xiaonan Wang, Xiaotong Guan, Hui Li and Bo Li

Molecules, 2024, 29, 2692
DOI: 10.3390/molecules29112692

Fused polycyclic compounds: Synthesize, enhancing TPA cross-section by modifying torsional multiple ring

Linpo Yang, Guanghua Fan, Xingzhi Wu, Yuxiao Wang, Xueru Zhang, Shaoming Fang, Jinchong Xiao and Yinglin Song

Optical Materials, 2020, 110, 110417
DOI: 10.1016/j.optmat.2020.110417

DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

Ming Qiu, Weiwei Pei, Qiuchen Lu, Zhuo Li, Yuanzuo Li and Jianping Liang

Applied Sciences, 2019, 9, 2244
DOI: 10.3390/app9112244

Impact of S,B and S,P co-doping on the photovoltaic performance of graphene quantum dots

Peng Cui and Jian Zhang

Adv. Nat. Sci: Nanosci. Nanotechnol., 2023, 14, 025011
DOI: 10.1088/2043-6262/acd6e4

Triphenylamine-based D-A-π-A dyes for DSSC applications: Theoretical study on the impact of auxiliary acceptor groups and π-bridges on photovoltaic performance using DFT and TD-DFT calculations

Mohammed Ouachekradi, Mohammed Elkabous and Yasser Karzazi

Journal of Photochemistry and Photobiology A: Chemistry, 2025, 461, 116152
DOI: 10.1016/j.jphotochem.2024.116152

Theoretical investigation of organic dyes for dye-sensitized solar cell applications: effect of auxiliary acceptor groups

Omar Britel, Asmae Fitri, Yassir Sekkat, Adil Touimi Benjelloun, Mohammed Benzakour and Mohammed Mcharfi

Computational and Theoretical Chemistry, 2025, 1252, 115359
DOI: 10.1016/j.comptc.2025.115359

Introducing thiophene and benzothiadiazole groups in triphenylamine-based organic dyes with rigidly fused π-bridge to design high-efficiency solar cells: A theoretical investigation

Lemin Mao, Jinya Li, Siqi Zhang, Shuya Dong, Shuopan Dun, Xugeng Guo, Li Wang and Jinglai Zhang

Solar Energy, 2021, 225, 323
DOI: 10.1016/j.solener.2021.07.032

Molecular engineering mechanism of organic photoactive layer by alkyl chains, 4-butoxyphenyl and cyanogroup

Xiaofei Wang, Yuanzuo Li, Peng Song, Fengcai Ma, Lu Mi and Yanhui Yang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 218, 142
DOI: 10.1016/j.saa.2019.03.070

Efficient strategies for improving the performance of EDOT derivatives and TPA derivatives-based hole transport materials for perovskite solar cells

Qungui Wang, Zhaoyi Zeng, Yuanzuo Li and Xiangrong Chen

Solar Energy, 2020, 208, 10
DOI: 10.1016/j.solener.2020.06.117

Organic Solar Cells: Physical Principle and Recent Advances

Lichun Sun, Yichuan Chen, Mengtao Sun and Youjin Zheng

Chemistry An Asian Journal, 2023, 18
DOI: 10.1002/asia.202300006

Computational insights into the tailoring of photoelectric properties in graphene quantum dot-Ru(II) polypyridyl nanocomposites

Peng Cui, Qiulan Wu, Xia Hou and Zhiwei Li

Computational Materials Science, 2025, 246, 113387
DOI: 10.1016/j.commatsci.2024.113387

Effect of Polymerization on the Charge-Transfer Mechanism in the One (Two)-Photon Absorption Process of D–A-Type Triphenylamine Derivatives

Jia Wei, Yuanzuo Li, Peng Song, Yanhui Yang and Fengcai Ma

J. Phys. Chem. A, 2021, 125, 777
DOI: 10.1021/acs.jpca.0c09309

How graphene strengthened molecular photoelectric performance of solar cells: A photo current-voltage assessment

Dongpeng Zhao, Reza Medi Saputra, Peng Song, Yanhui Yang and Yuanzuo Li

Solar Energy, 2021, 213, 271
DOI: 10.1016/j.solener.2020.11.034

Tuning optical and electronic properties of indanthrene derivatives with electron-withdrawing groups (–Cl, –NO2 and –C≡N) for enhanced organic solar cell performance: a DFT approach

Pankaj Kumar Kushwaha, Dinesh Kumar Shatapathy, Vinay Sharma and Sunil Kumar Srivastava

Phys. Scr., 2025, 100, 025907
DOI: 10.1088/1402-4896/ada0f3

Near-infrared harvesting metal-free organic dyes for transparent DSSCs: A theoretical design approach

Dini Hayati and Jongin Hong

Computational and Theoretical Chemistry, 2024, 1235, 114547
DOI: 10.1016/j.comptc.2024.114547

Enhancing Charge Transfer and Photoelectric Characteristics for Organic Solar Cells

Xiaofei Wang, Weiwei Pei and Yuanzuo Li

Journal of Nanomaterials, 2020, 2020, 1
DOI: 10.1155/2020/5641063

Enhancing photovoltaic performance of graphene quantum dot/Ru(II) nanocomposites through strategic ligand modifications

Peng Cui, Xia Hou, Zhiwei Li and Qiulan Wu

Chinese Journal of Physics, 2025, 94, 380
DOI: 10.1016/j.cjph.2025.01.002

Theoretical study on the ESIPT mechanism of dual proton-transfer-site 1-(trifluoroacetylamino) anthraquinones derivatives by -OH substitution position and solvent polarity

Xi Chen, Qian-Qian Zhang, Yan Leng, Chun-Gang Min, Feng Tan and Ai-Min Ren

Computational and Theoretical Chemistry, 2026, 1263, 115923
DOI: 10.1016/j.comptc.2026.115923

Nonfused Dimethoxybenzene Electron Acceptors in Organic Solar Cells: From Molecular Design to Structure–Performance Relationship

Zifu Zang, Ying Yu, Peng Song, Fengcai Ma and Yuanzuo Li

J. Phys. Chem. C, 2023, 127, 110
DOI: 10.1021/acs.jpcc.2c07730

Theoretical hole transportation properties of C$$_{80}$$-I$$_h$$ clusterfullerene dopants into HTL in perovskite solar cells

C. I. Méndez-Barrientos, Z. N. Cisneros-García, A. Romo-Gutiérrez, J. G. Facio-Muñoz and J. G. Rodríguez-Zavala

Theor Chem Acc, 2025, 144
DOI: 10.1007/s00214-025-03221-5

Computational Investigation on the Effect of Π-Spacers in Pyrazole-Based Organic Dyes for Dye-Sensitized Solar Cells (DSSCs)

J. Jasmine Sharmila, V. Mohankumar, P. Pounraj, S. Sundaram and A. Umamaheswari

J. Phys.: Conf. Ser., 2025, 3038, 012002
DOI: 10.1088/1742-6596/3038/1/012002

Donor-length dependent photoninduced charge transfer in two-photon absorption

Chunhua Tian, Xinxin Wang, Xijiao Mu and Jun Quan

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 231, 117531
DOI: 10.1016/j.saa.2019.117531

Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization

Peng Cui, Qiulan Wu and Li Zhiwei

J Mol Model, 2024, 30
DOI: 10.1007/s00894-023-05803-1

Effect of halogen substitutions on the ESDPT process and fluorescence properties of 1,2,4-triazole derivatives: A theoretical study

Zishan Lin, Xuhui Huang, Longxin Wang, Xiaoyun Xia, Xiandong Du, Zhifeng Chen, Sisi Yu, Yindi Zhu and Chaojie Wang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2026, 357, 127787
DOI: 10.1016/j.saa.2026.127787

The impact of electron-donating and withdrawing groups on diketopyrrolopyrrole-based dye sensitizers: A quantum chemical analysis

Anjali Devi Vasarla, Abhishek Dhar, Rahul Shukla and Anik Sen

J Chem Sci, 2025, 137
DOI: 10.1007/s12039-025-02414-6

Second-Order Nonlinear Optical Switch Manipulation of Photosensitive Layer by an External Electric Field Coupled with Graphene Quantum Dots

Xiaofei Wang, Yuanzuo Li, Peng Song, Fengcai Ma and Yanhui Yang

J. Phys. Chem. A, 2019, 123, 7401
DOI: 10.1021/acs.jpca.9b05249

Ingeniously regulating the antioxidant activities of hydroxyanthraquinone-based compounds via ESIPT reaction: Combining experiment and theory methods

Chaofan Sun, You Li, Bo Li, Jianhui Han, Qiao Zhou, Hang Yin and Ying Shi

Journal of Molecular Liquids, 2020, 297, 111937
DOI: 10.1016/j.molliq.2019.111937

Effect of charge transport channel and interaction of IDT type dyes on photoelectric characteristics

Hongbo Wang, Dongpeng Zhao, Peng Song, Fengcai Ma and Yuanzuo Li

Journal of Molecular Liquids, 2020, 303, 112594
DOI: 10.1016/j.molliq.2020.112594

Investigation and design of efficient intramolecular charge transfer dyes with DBTP-based dual-electron-donor structure

Qian Liu, Chunpeng Lan, Xiaomin Fu and Ming Xu

Materials Science in Semiconductor Processing, 2023, 154, 107203
DOI: 10.1016/j.mssp.2022.107203

Synthesis, characterization, DNA binding, cytotoxicity, and molecular docking approaches of Pd(II) complex with N,O- donor ligands as a novel potent anticancer agent

Mohammad Aminzadeh, Maryam Saeidifar and Hassan Mansouri-Torshizi

Journal of Molecular Structure, 2020, 1215, 128212
DOI: 10.1016/j.molstruc.2020.128212

Computational design of phenoxazine and phenothiazine dye sensitizers with improved charge separation for application in DSSCs: a DFT study

William Ojoniko Anthony, Muhammed Kabir Abubakar, Kehinde Gabriel Obiyenwa, Ibrahim Olasegun Abdulsalami, Olalekan Wasiu Salaw and Banjo Semire

Discov. Chem., 2025, 2
DOI: 10.1007/s44371-025-00352-3

Significant Improvements of Near-IR Absorption, Electron Injection, and Oxidized Regeneration on Organic Sensitizers for Solar Cells

Beibei Xu, Yuanzuo Li, Peng Song, Fengcai Ma and Yanhui Yang

J. Phys. Chem. C, 2021, 125, 13109
DOI: 10.1021/acs.jpcc.1c00953

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach

Pankaj Kumar Kushwaha and Sunil Kumar Srivastava

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06159-w

Tuning photovoltaic performance of co-doped graphene quantum dots

Peng Cui, Qiulan Wu and Zhiwei Li

Computational and Theoretical Chemistry, 2024, 1233, 114507
DOI: 10.1016/j.comptc.2024.114507

Theoretical design of D-π-A system new dyes candidate for DSSC application

R. Kacimi, M. Raftani, T. Abram, A. Azaid, H. Ziyat, L. Bejjit, M.N. Bennani and M. Bouachrine

Heliyon, 2021, 7, e07171
DOI: 10.1016/j.heliyon.2021.e07171

Reevaluating the effects of reorganization energy on electron transfer rate for quantum dot-molecular acceptor complexes in different solvents

Huifang Zhao, You Li, Lihe Diao, Chaofan Sun and Ying Shi

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 218, 237
DOI: 10.1016/j.saa.2019.04.016

Spiro based hole transporting materials improving optical and photoelectric properties for perovskite solar cells

Nimra Maqsood, Numan Ahmed, Areeba Asif, Muhammad Zohaib Sabir and Ali Raza Ayub

Solar Energy, 2026, 315, 114750
DOI: 10.1016/j.solener.2026.114750

Effect of donor groups on the photovoltaic performance and TiO2 adsorption of thiophene-based D–π–A dyes for DSSCs: A first-principles study

Hussam Bouaamlat, Hajar Jabkhiro, Carlo Meneghini and Luca Tortora

Materials Chemistry and Physics, 2026, 348, 131616
DOI: 10.1016/j.matchemphys.2025.131616

Photovoltaic performance of heteroatom-doped boron nitride quantum dots in quantum dot photovoltaic cells

Peng Cui and Jian Zhang

Catalysis Communications, 2023, 174, 106590
DOI: 10.1016/j.catcom.2022.106590

Enhanced Charge Separation and Short-Circuit Current by Doping with Chlorophyll in Cascaded Ternary Solar Cells

Zifu Zang, Fengcai Ma, Peng Song and Yuanzuo Li

ACS Appl. Energy Mater., 2024, 7, 2362
DOI: 10.1021/acsaem.3c03097

Improving the performance of DSSCs by modulating the electron donor and electron acceptor of dye molecules with the DTPBT group as π-bridge

Shihan Zhao, Qian Liu and Jiameng Cao

Molecular Physics, 2022, 120
DOI: 10.1080/00268976.2022.2123749

Silole and selenophene-based D-π-A dyes in dye-sensitized solar cells: Insights from optoelectronic and regeneration properties

Yohannes Mulugeta Hailu, My Phuong Pham-Ho, Minh Tho Nguyen and Jyh-Chiang Jiang

Dyes and Pigments, 2020, 176, 108243
DOI: 10.1016/j.dyepig.2020.108243

Fine-tuning the π bridge of organic dye molecules with triarylamino as an electron donor by using electron-rich/deficient groups for more efficient dye-sensitized solar cells

Shihan Zhao, Jiameng Cao, Qian Liu and Xianbin Zhang

Molecular Physics, 2022, 120
DOI: 10.1080/00268976.2022.2093286

Novel Triarylamine-Based Hole Transport Materials: Synthesis, Characterization and Computational Investigation

Laila M. Nhari, Reda M. El-Shishtawy, Qiuchen Lu, Yuanzuo Li and Abdullah M. Asiri

Materials, 2021, 14, 3128
DOI: 10.3390/ma14113128

Aromaticity–Photovoltaic Property Relationship of Triphenylamine-Based D-π-A Dyes: Leads from DFT Calculations

Raghavendra Venkatraman, Shyam Vinod Kumar Panneer, Elumalai Varathan and Venkatesan Subramanian

J. Phys. Chem. A, 2020, 124, 3374
DOI: 10.1021/acs.jpca.9b10245

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

Maham Majeed, Muhammad Waqas, Zouhaier Aloui, Manel Essid, Mahmoud A. A. Ibrahim, Rasheed Ahmad Khera, Mohamed Shaban and Muhammad Ans

ACS Omega, 2023, 8, 45384
DOI: 10.1021/acsomega.3c04437

Electronic and photovoltaic properties of triphenylamine-based molecules with D-π-A-A structures

Reza Medi Saputra, Canpu Yang, Dongpeng Zhao, Xin Zheng and Yuanzuo Li

Computational and Theoretical Chemistry, 2022, 1207, 113467
DOI: 10.1016/j.comptc.2021.113467

Tailoring optical and photocatalytic properties of sulfur-doped boron nitride quantum dots via ligand functionalization

Peng Cui and Qiulan Wu

Nanotechnology, 2024, 35, 175204
DOI: 10.1088/1361-6528/ad22ab

A rational design of excellent light-absorbing dyes with different N-substituents at the phenothiazine for high efficiency solar cells

Yuanchao Li, Xin Li and Yanling Xu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 234, 118241
DOI: 10.1016/j.saa.2020.118241

Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties

Sabiha Khanam, Sahar Javaid Akram, Rasheed Ahmad Khera, Sadia Tul Zohra, Ahmed M. Shawky, Naifa S. Alatawi, Mahmoud A.A. Ibrahim and Ehsan Ullah Rashid

Journal of Molecular Graphics and Modelling, 2023, 125, 108580
DOI: 10.1016/j.jmgm.2023.108580

Molecular Engineering Strategies of Spectral Matching and Structure Optimization for Efficient Metal-Free Organic Dyes in Dye-Sensitized Solar Cells: A Theoretical Study

Tianxiang Zheng, Shucheng Huang, Yin Liu, Zhiqiao Li, Xiangfei Kong, Ningbo Qin and Haijun Tan

J. Phys. Chem. A, 2024, 128, 5861
DOI: 10.1021/acs.jpca.4c01836

Tunable linear and nonlinear optical properties of chromophores containing 3,7-(di)vinylquinoxalinone core by modification of receptors moieties

Jia Wei, Peng Song, Fengcai Ma, Reza Medi Saputra and Yuanzuo Li

Optical Materials, 2020, 99, 109580
DOI: 10.1016/j.optmat.2019.109580

The critical impact of π-spacer design on DSSC efficiency: A comparative computational analysis of isolated and TiO₂-adsorbed dyes

Si Mohamed Bouzzine, Laila S. Alqarni, Abdelaaziz Alioui, Mohamed Hamidi, Aamal A. Al-Mutairi and Reda M. El-Shishtawy

Materials Today Communications, 2026, 52, 115154
DOI: 10.1016/j.mtcomm.2026.115154

Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs

Qiuchen Lu, Ming Qiu, Meiyu Zhao, Zhuo Li and Yuanzuo Li

Polymers, 2019, 11, 958
DOI: 10.3390/polym11060958

Theoretical design and characterization of NIR porphyrin-based sensitizers for applications in dye-sensitized solar cells

Liezel L. Estrella and Dong Hee Kim

Solar Energy, 2019, 188, 1031
DOI: 10.1016/j.solener.2019.06.043

Rational Design of Phenothiazine-Based Organic Dyes for Dye-Sensitized Solar Cells: The Influence of π-Spacers and Intermolecular Aggregation on Their Photovoltaic Performances

Lemin Mao, Yaxu Wu, Jiamin Jiang, Xugeng Guo, Panpan Heng, Li Wang and Jinglai Zhang

J. Phys. Chem. C, 2020, 124, 9233
DOI: 10.1021/acs.jpcc.0c01875