Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential

Ehsan Ullah Rashid, N. M. A. Hadia, Ahmed M. Shawky, Nashra Ijaz, Manel Essid, Javed Iqbal, Naifa S. Alatawi, Muhammad Ans and Rasheed Ahmad Khera

RSC Adv., 2023, 13, 4641
DOI: 10.1039/D2RA07957G

Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells

Ehsan Ullah Rashid, N. M. A. Hadia, Omaymah Alaysuy, Javed Iqbal, M. M. Hessien, Gaber A. M. Mersal, Rana Farhat Mehmood, Ahmed M. Shawky, Muhammad Imran Khan and Rasheed Ahmad Khera

RSC Adv., 2022, 12, 28608
DOI: 10.1039/D2RA05239C

Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study

Mafia Rani, N. M. A. Hadia, Ahmed M. Shawky, Rana Farhat Mehmood, Shanza Hameed, Saba Zahid, Javed Iqbal, Naifa S. Alatawi, Asma Ahmed and Rasheed Ahmad Khera

RSC Adv., 2023, 13, 1640
DOI: 10.1039/D2RA07291B

Theoretical investigation of benzodithiophene-based donor molecules in organic solar cells: from structural optimization to performance metrics

Syed Muhammad Kazim Abbas Naqvi, Faheem Abbas, Sadaf Bibi, Muhammad Kamran Shehzad, Norah Alhokbany, Yanan Zhu, Hui Long, Roman B. Vasiliev, Zahid Nazir and Shuai Chang

RSC Adv., 2024, 14, 29942
DOI: 10.1039/D4RA04818K

Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

Amna Zahoor, N. M. A. Hadia, Sahar Javaid Akram, Rana Farhat Mehmood, Sonia Sadiq, Ahmed M. Shawky, Naifa S. Alatawi, Asma Ahmed, Javed Iqbal and Rasheed Ahmad Khera

RSC Adv., 2023, 13, 6530
DOI: 10.1039/D2RA08091E

Synthesis and photophysical properties of N-alkyl dithieno[3,2-b:2′,3′-d]pyrrole based donor/acceptor-π-conjugated copolymers for solar-cell application

Cuc Kim Trinh, Gamal M. Nassar, Nabiha I. Abdo, Suhyun Jung, Wonbin Kim, Kwanghee Lee and Jae-Suk Lee

RSC Adv., 2022, 12, 17682
DOI: 10.1039/D2RA02608B

Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells

Ehsan Ullah Rashid, N. M. A. Hadia, Javed Iqbal, Rana Farhat Mehmood, H. H. Somaily, Sahar Javaid Akram, Ahmed M. Shawky, Muhammad Imran Khan, Sadia Noor and Rasheed Ahmad Khera

RSC Adv., 2022, 12, 21801
DOI: 10.1039/D2RA03280E

Structural engineering of small molecule-based narrow bandgap dithieno-3,2-b:2′,3′-dlpyrrole-based non-fullerene electron acceptors for efficient organic solar cells

Aqsa Ghaffar, Muhammad Adnan, Zobia Irshad, Riaz Hussain, Ayesha Ghaffar, Hany W. Darwish, Fatiqa Zafar and Jongchul Lim

Materials Chemistry and Physics, 2025, 337, 130611
DOI: 10.1016/j.matchemphys.2025.130611

A DFT approach toward designing selenophene‐based unfused small molecule acceptors by end‐capped modification for improving the photovoltaic performance of organic solar cells

Jaweria Rukhsar, Muhammad Waqas, Muhamed Salim Akhter, Mohamed Shaban, Sameerah I. Al‐Saeedi, Muhammad Shabir Mahr, Tamer H. A. Hasanin, Mahmoud A. A. Ibrahim, Naifa S. Alatawi and Rasheed Ahmad Khera

J of Physical Organic Chem, 2024, 37
DOI: 10.1002/poc.4587

Molecular engineering strategy and optoelectronic properties of diaminobenzene-thiazole π-conjugated small donor molecules for high-performance organic solar cells

René Sawadogo, Simplice Koudjina, Vipin Kumar, Bougouma Moussa, Jean-Marc Sotiropoulos, Guy Y. S. Atohoun, Joachim D. Gbenou and Prabhakar Chetti

Computational and Theoretical Chemistry, 2024, 1238, 114729
DOI: 10.1016/j.comptc.2024.114729

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

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

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

Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics

Muhammad Khalid, Aiman Jabbar, Shahzad Murtaza, Muhammad Arshad, Ataualpa A. C. Braga and Tansir Ahamad

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-71777-6

Heteroatom Engineering of Nonfused Ring Electron Acceptors: Design Strategy for Optoelectronic Enhancement

Fanghua Zhou and Shaohui Zheng

J. Phys. Chem. A, 2025, 129, 9701
DOI: 10.1021/acs.jpca.5c04788

Computational insight into Thieno[3,2-b]thiophene based nonfused-ring electron acceptors as organic solar cells precursors

Muhammad Kamran Shehzad, Yasir Altaf, Muhammad Zain Mehdi, Fahim Ahmed and Faheem Abbas

Journal of Molecular Liquids, 2025, 439, 128878
DOI: 10.1016/j.molliq.2025.128878

Amplifying the photovoltaic properties of phenylene dithiophene core based non-fused ring by engineering the terminal acceptors modification to enhance the efficiency of organic solar cells

Ahmad Raza, Rana Farhat Mehmood, Ehsan Ullah Rashid, Samia nasr, I.S. Yahia, Javed Iqbal, Naifa S. Alatawi and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2023, 124, 108563
DOI: 10.1016/j.jmgm.2023.108563

End-capped engineering of benzothiadiazole (BTD3) for enhanced photovoltaic applications: a computational study

Hafiza Nimra Zafar, Najam Ul Hassan, Yasir Altaf, Muhammad Kamran Shehzad, Muhammad Farhan Waris and Fahim Ahmed

Chem. Pap., 2026
DOI: 10.1007/s11696-026-04822-5

Structural modification on Dimethoxythienothiophene based non-fullerene acceptor molecule for construction of high-performance organic chromophores by employing DFT approach

Muhammad Umar Saeed, Javed Iqbal, Rana Farhat Mehmood, Muhammad Riaz, Sahar Javaid Akram, H.H. Somaily, Ahmed M. Shawky, Muhammad Raheel, Muhammad Imran Khan, Ehsan Ullah Rashid and Rasheed Ahmad Khera

Journal of Physics and Chemistry of Solids, 2022, 170, 110906
DOI: 10.1016/j.jpcs.2022.110906

A Theoretical Investigation for Exploring the Potential Performance of Non-Fullerene Organic Solar Cells Through Side-Chain Engineering Having Diphenylamino Groups to Enhance Photovoltaic Properties

Fakhar Abbas, R. Bousbih, Ali Raza Ayub, Saba Zahid, Mohammed Aljohani, Mohammed A. Amin, Muhammad Waqas, Mohamed S. Soliman, Rasheed Ahmad Khera and Nazish Jahan

J Fluoresc, 2024, 35, 4077
DOI: 10.1007/s10895-024-03805-7

End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance

Muhammad Hamza Maqsood, Rasheed Ahmad Khera, Rana Farhat Mehmood, Sahar Javaid Akram, Nabil Al-Zaqri, Mahmoud A.A. Ibrahim, Sadia Noor and Muhammad Waqas

Journal of Molecular Graphics and Modelling, 2023, 124, 108550
DOI: 10.1016/j.jmgm.2023.108550

Quantum mechanical modeling of fused rings-based small-donor molecules with enhanced optoelectronic attributes for high performance organic photovoltaic cells

Muhammad Imran Khan, N.M.A Hadia, Ahmed M. Shawky, M.M. Hessien, Manel Essid, Sahar Javaid Akram, Javed Iqbal, Naifa S. Alatawi, Gaber A.M. Mersal and Rasheed Ahmad Khera

Journal of Physics and Chemistry of Solids, 2023, 174, 111140
DOI: 10.1016/j.jpcs.2022.111140

Tuning of end-groups in diketopyrrolopyrrole-based acceptors molecules for organic photovoltaics

Shafiq UrRehman, Hammad Aslam, Shamsa Bibi, Nazish Jahan, Muhammad Irfan Majeed, Haq Nawaz, Samreen Gul Khan and Hong-Xing Zhang

Sustainable Chemistry for the Environment, 2024, 5, 100068
DOI: 10.1016/j.scenv.2024.100068

Quantum Modification of Indacenodithieno[3,2-b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency

Fahed A. Aloufi, Riyadh F. Halawani, Bassem Jamoussi, Amira K. Hajri and Nesrine Zahi

ACS Omega, 2023, 8, 21425
DOI: 10.1021/acsomega.2c07975

An Approach Towards Low Energy Loss by End-capped Modification of A2–D–A1–D–A2-type Molecules for Tuning the Photovoltaic Properties of Organic Solar Cells

Ramsha Ali, Sidra Nadeem, Rasheed Ahmad Khera, Abeer A. AlObaid, Ismail Warad, Mahmoud A. A. Ibrahim and Muhammad Waqas

J. Comput. Biophys. Chem., 2023, 22, 1013
DOI: 10.1142/S2737416523420085

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Faseh Ur Rehman, Shanza Hameed, Rasheed Ahmad Khera, Mohamed Shaban, Manel Essid, Zouhaier Aloui, Sameerah I. Al-Saeedi, Mahmoud A. A. Ibrahim and Muhammad Waqas

ACS Omega, 2023, 8, 42492
DOI: 10.1021/acsomega.3c05176

End-group engineering of non-fused benzothiadiazol derivatives with thiophene rings based small donor molecules for tuning the photovoltaic properties via DFT approach

Ehsan Ullah Rashid, Nabil Al-Zaqri, Ahmed Boshaala, Ismail Warad, Javed Iqbal, Muhammad Ans, Muhammad Rizwan, Mahmoud A.A. Ibrahim and Rasheed Ahmad Khera

Computational and Theoretical Chemistry, 2023, 1220, 114001
DOI: 10.1016/j.comptc.2022.114001

Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach

Muhammad Umar Saeed, N. M. A. Hadia, Javed Iqbal, M. M. Hessien, Ahmed M. Shawky, Muhammad Ans, Naifa S. Alatawi and Rasheed Ahmad Khera

J Mol Model, 2022, 28
DOI: 10.1007/s00894-022-05382-7