Enhancing organic SCs efficiency with CSi quantum dots in A–π–D architectures

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Phys. Chem. Chem. Phys., 2025, 27, 3673
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New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations

Ahmed Azaid, Marzouk Raftani, Marwa Alaqarbeh, Rchid Kacimi, Tayeb Abram, Youness Khaddam, Diae Nebbach, Abdelouahid Sbai, Tahar Lakhlifi and Mohammed Bouachrine

RSC Adv., 2022, 12, 30626
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Computational study of linear carbon chain based organic dyes for dye sensitized solar cells

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RSC Adv., 2023, 13, 1019
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Predicting the dye-sensitized solar cell performance of novel linear carbon chain-based dyes: insights from DFT simulations

Giuseppe Consiglio, Adam Gorcyński, Salvatore Petralia and Giuseppe Forte

Dalton Trans., 2023, 52, 15995
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Molecular design and theoretical investigation on novel (D)2-π-a photosensitizers based on coumarin dye: Impact of boron dipyrromethene bridge on UV–vis and optoelectronic properties

Farikou Tije, Crevain Souop Tala Foadin, Fridolin Tchangnwa Nya, Alhadji Malloum, Geh Wilson Ejuh and Jeanet Conradie

Computational and Theoretical Chemistry, 2025, 1248, 115182
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Effects of additional π-spacers on the photovoltaic properties of organic dyes for efficient dye-sensitized solar cells: a theoretical study

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

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Investigation Of The Schottky Diode Performance of a new Diaminomaleonitrile‐Based Organic Material with D‐Π‐A Architecture

Musa Erdoğan, Ali Rıza Deniz, Zakir Çaldıran and Murat Acar

ChemistrySelect, 2024, 9
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Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

Rajneesh Kumar and Ajeet Singh

ChemistrySelect, 2024, 9
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Optoelectronic Characterization of Natural Dyes in the Quest for Enhanced Performance in Dye-Sensitized Solar Cells: A Density Functional Theory Study

Pramesh Gunawardhana, Yashas Balasooriya, Murthi S. Kandanapitiye, Yuan-Fong Chou Chau, Muhammad Raziq Rahimi Kooh and Roshan Thotagamuge

Applied Sciences, 2023, 14, 188
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Phenyl-9 H -Phenothiazine and phenyl-9 H -Phenoxazine-based metal free dye-sensitizers (D-A2-π-A1) with thieno[3,4-b]pyrazine auxiliary acceptor for Dye-Sensitized Solar Cell applications: DFT and TD-DFT computational studies

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

Journal of Sulfur Chemistry, 2025, 1
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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
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Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

Nathália M. P. Rosa and Itamar Borges

J Comput Chem, 2024, 45, 2885
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Computational Insight into the Optoelectronic and Chemical Reactivity Properties of Metal-Free Phenothiazine Based D-π-A Dye-Sensitizers for Solar Cells Application: DFT and TD-DFT Methods

William Ojoniko Anthony, Kehinde Gabriel Obiyenwa, Muhammed Kabir Abubakar, Olalekan Wasiu Salawu and Banjo Semire

Chemistry Africa, 2024, 7, 5623
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A novel thiophene-based D-π-A type organic material: Synthesis, characterization and Schottky diode applications

Musa Erdoğan, Ali Rıza Deniz and Zakir Çaldıran

Journal of Photochemistry and Photobiology A: Chemistry, 2023, 443, 114877
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Recent Advances in the Application of Coumarins as Photosensitizers for the Construction of a Dye-Sensitized Solar Cell

Edson Evangelista, Iva S. de Jesus, Fernanda P. Pauli, Acácio S. de Souza, Amanda de A. Borges, Maria Vitória S. F. Gomes, Vitor F. Ferreira, Fernando de C. da Silva, Mauricio A. Melo and Luana da S. M. Forezi

ACS Omega, 2025, 10, 13726
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Effect of electron-donating and -withdrawing substitutions in naphthoquinone sensitizers: The structure engineering of dyes for DSSCs in Quantum Chemical Study

Seçil Sarı and Nihat Karakuş

Chemical Physics, 2024, 587, 112439
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A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems

Kamal Ziadi and Abdelatif Messaoudi

Computational and Theoretical Chemistry, 2025, 1244, 115049
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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
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Quantum Chemical Studies of Sensitizers Designed for Dye-Sensitive Solar Cells

Zeynep TURHAN, Erhan ÖZTÜRK and Necdet KARAKOYUN

Caucasian Journal of Science, 2023, 10, 162
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Novel cyano functional small molecule photosensitizers with amplified electron injection and photovoltaic attributes: molecular modelling towards efficient dye‐sensitized solar cells

Sehar Nadeem, Muhammad Usman Khan, Riaz Hussain, Faiza Shafiq and Norah Alhokbany

J of Chemical Tech & Biotech, 2024, 99, 902
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Effect of Seleno-Thiophene π-Linkers on Electronic and Photovoltaic Properties of Boro-Phenothiazine Donors for DSSCs Application: TD-DFT and DFT Methods

Semire Banjo, Abdulsalami Ibrahim Olasegun, Latona Dayo Felix, Oyebamiji Abel Kolawole, Owonikoko Abayomi Dele, Obiyenwa Kehinde Gabriel and Odunola Olusegun Ayobami

Russ. J. Phys. Chem., 2023, 97, 3290
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Advancements in metal-free organic dyes: Achieving over 10% efficiency in DSSCs

Safa A. Badawy, Kholoud E. Salem, Ahmed A. Fadda, Ehab Abdel-Latif and Mohamed R. Elmorsy

Dyes and Pigments, 2024, 225, 112096
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Theoretical study of the photovoltaic properties of dye-sensitized solar cells with novel D-A-π-A-type benzothiazole molecules as auxiliary acceptors

Hongxv Shi, Yue Liang, Baoming Hou, Yuheng Li, Meiqi Liu, Yuyu Pan and Bing Yang

Chemical Physics, 2025, 591, 112562
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Advancements in optical and optoelectronic characteristics of benzotriazole-based asymmetric non-fullerene acceptors for organic photovoltaics

Faryal Tahir, Muhammad Adnan, Zobia Irshad, Riaz Hussain, Hany W. Darwish, Malik Muhammad Asif Iqbal and Muzammil Hussain

Journal of Physics and Chemistry of Solids, 2025, 196, 112301
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Molecular Docking and Dynamics of Xylocarpus granatum as A Potential Parkinson’s Drug Targeting Multiple Enzymes

Riyan Alifbi Putera Irsal, Gusnia Meilin Gholam, Dzikri Anfasa Firdaus, Novian Liwanda and Fernanda Chairunisa

Borneo J Pharm, 2024, 7, 161
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Effect of Nitrogen atom position in Sudan 1-like azo-naphthalene dyes on linear and nonlinear optical properties: DFT and experimental study

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Journal of Molecular Structure, 2025, 1333, 141735
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The effect of central transition metals and electron-donating substituent on the performances of dye/TiO2 interface for dye-sensitized solar cells applications

S. Abdel Aal and D. Awadh

Journal of Molecular Graphics and Modelling, 2023, 123, 108525
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Advancements in ruthenium-based sensitizers for dye-sensitized solar cells - from structural tailoring to AI-ML

Savitha Lakshmi M and Mahalakshmi S

Coordination Chemistry Reviews, 2025, 530, 216472
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Theoretical, structural, and electronic analyses of pyridin-based dyes for dye-sensitized solar cells applications

K. S. Dhivya, C. Senthilkumar, K. Karthika and P. Srinivasan

J Mol Model, 2024, 30
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A DFT/TD-DFT study on the π-spacer effect of coumarin 102-Based dyes for dye-sensitized solar cells applications

Mostafa Saad Ebied

Phys. Scr., 2025, 100, 015992
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Effect of the central atom and donor on linear and nonlinear optical properties of tricyanopyrrolidone derivatives: DFT and TD-DFT approach

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Computational and Theoretical Chemistry, 2024, 1238, 114710
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Improved efficiency and stability for acridine orange sensitizers by adding electron donating/accepting π-linker moieties

Mohammed Madani TAOUTI, Naceur SELMANE, Ali CHEKNANE and Hikmat S. HILAL

Computational and Theoretical Chemistry, 2024, 1234, 114550
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Structural, electrical, optical, and DFT studies of phenothiazine-based D–π–A frameworks for dye-sensitized solar cell applications

K. S. Dhivya, C. Senthilkumar, K. Karthika and P. Srinivasan

Struct Chem, 2024, 35, 1843
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New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight

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

Struct Chem, 2023, 34, 1827
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Molecular understanding of electron donor influences in dye-sensitized solar cells of novel series-based D-A’-(π-A)2

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Materials Science in Semiconductor Processing, 2023, 165, 107675
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Investigating the acceptor tuned effect on INPOD-based efficient D-π-A organic chromophores for optoelectronic utilization through quantum chemical analysis

A. Arunkumar, Syed Kashif Ali, M. Aslam Manthrammel and Mohd Shkir

Materials Science in Semiconductor Processing, 2025, 185, 109015
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Synthesis of zinc porphyrin sensitizers containing heteroatoms and polybenzene ring donor groups for dye-sensitized solar cells

Wen-Yuan Zhang, Yu-Xia Li, Wen-Le Zhang, Bo Wang, Xue-Qin Sun, Yu-Kui Hu and Jia-Cheng Liu

Journal of Photochemistry and Photobiology A: Chemistry, 2025, 462, 116242
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Star-Shaped Molecules with a Triazine Core: (TD)DFT Investigation of Charge Transfer and Photovoltaic Properties of Organic Solar Cells

Nathália M. P. Rosa and Itamar Borges

Braz J Phys, 2024, 54
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Molecular-modified dyes for Dye-sensitised solar cells (DSSCs): a computational chemistry investigation

Fan Zhang, Shijie Zhou and Natalia Martsinovich

J. Phys.: Conf. Ser., 2025, 2961, 012029
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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
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Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

Ahmed Azaid, Rchid Kacimi, Marwa Alaqarbeh, Marzouk Raftani, Tayeb Abram, Abdelouahid Sbai, Tahar Lakhlifi and Mohammed Bouachrine

Advcd Theory and Sims, 2023, 6
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Influence of π-linkers and electron accepting substitutions on phenothiazine-based D-A-π-A dyes for DSSC applications: A DFT and TDDFT study

Brahim Hachlaf, Omar Britel, Nuha Wazzan, Adil Touimi Benjelloun and Taoufiq Saffaj

Computational and Theoretical Chemistry, 2025, 1246, 115097
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DFT/TDDFT Investigation of the Effect of Electron Acceptor Groups on Photovoltaic Performance Using Phenothiazine‐Based D‐Ai‐π‐A Dyes for DSSC Applications

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

ChemistrySelect, 2024, 9
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DFT simulations of photovoltaic parameters of dye‐sensitized solar cells with new efficient sensitizer of indolo[3, 2‐b]carbazole complexes

Muhammad Usman Khan, Abida Anwar, Abrar Ul Hassan, Saad M. Alshehri and Amir Sohail

Energy Science & Engineering, 2024, 12, 3681
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Optoelectronic of Properties of N1-[4-(Diethylamino)phenyl]-N4,N4-diethyl-N1-(thiophen-2-yl)benzene-1,4-diamine-Based (D-A2-π-A) Dyes with Enzothiadiazole/Dihydrothieno[3,4-b][1,4]dioxine as Auxiliary Acceptor for DSSCs Applications: DFT/TD-DFT Approach

A. M. Olatunde, N. O. Adedokun, A. D. Owonikoko, G. K. Obiyenwa, W. O. Anthony and B. Semire

Russ J Gen Chem, 2024, 94, 2710
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Designing Novel Photosensitizers Based on Pyridoquinazolinone and Its TiO2-Adsorbed Complexes with Efficient Photovoltaic Performance in DSSCs: A DFT Insight

Aliha Fatima, Muhammad Usman Khan, Junaid Yaqoob, Ghulam Mustafa, Abrar Ul Hassan, Muhammad Ramzan Saeed Ashraf Janjua, Amir Sohail and Rajeh Alotaibi

J. Electron. Mater., 2025, 54, 531
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A DFT and TD-DFT studies of the photosensitizing capabilities of thiophene-based dyes

Jones Anan, Emmanuel Adu Fosu, Collins Obuah, Micheal Kojo Ainooson, Albert Aniagyei, Louis Hamenu, Anita Oppong and Alfred Muller

Computational and Theoretical Chemistry, 2024, 1237, 114633
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A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects

Gabriel Monteiro‐de‐Castro and Itamar Borges

J Comput Chem, 2023, 44, 2256
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Theoretical Studies on the Design of Benzo[1,2-c:4,5-c’]bis[1,2,5]selenadiazole Acceptor-Based Organic Dyes

Taylor Dorlus, Jing Wang and Jerzy Leszczynski

Crystals, 2024, 15, 30
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Theoretical Study of D-π-A Structured Malvidin for DSSC Application

X. Mary Josephine, R. Rajmuhamed, S. Krishnaveni and V. Sathyanarayanamoorthi

Asian J. Chem., 2023, 35, 522
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