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

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

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

The novel non-fully-fused ring small molecule acceptors: End-capped modification investigation

Minmin Chen, Jinglin Liu, Yajie Cao and Qian Liu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 312, 124034
DOI: 10.1016/j.saa.2024.124034

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

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

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

Terminal Acceptor-Driven designing of fused Triphenylamine-Based organic small molecules with Bis-Dimethylfluorenyl peripheral moieties for advanced photovoltaics

Waqas Akram, Waqar Ali Zahid, Tai Peng, Layla Mohammed Al-Shagri, Kai Wang and Javed Iqbal

Solar Energy, 2024, 277, 112749
DOI: 10.1016/j.solener.2024.112749

Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores

Muhammad Khalid, Maria Zafar, Iqra Shafiq, Ataualpa A.C. Braga, Muhammad Haroon and Tansir Ahamad

Materials Science in Semiconductor Processing, 2024, 182, 108695
DOI: 10.1016/j.mssp.2024.108695

Designation of efficient diketopyrrolopyrrole based non-fullerene acceptors for OPVs: DFT study

Shafiq UrRehman, Mubashra Laraib, Tania Shahzadi, Shamsa Bibi, Samreen Gul Khan and Ran Jia

Materials Chemistry and Physics, 2024, 327, 129871
DOI: 10.1016/j.matchemphys.2024.129871

Optoelectronic design and charge transport properties of Benzodifuran (BDF) isomers for organic electronic devices: DFT/TD-DFT insights

Vipin Kumar, Simplice Koudjina, Pankaj Verma and Prabhakar Chetti

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 290, 122266
DOI: 10.1016/j.saa.2022.122266

A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule

Hira Zubair, Muhamed Salim Akhter, Muhammad Waqas, Mariam Ishtiaq, Ijaz Ahmed Bhatti, Javed Iqbal, Ahmed M. Skawky and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2024, 126, 108664
DOI: 10.1016/j.jmgm.2023.108664

Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells

Muhammad Durair Sajjad Haider, Riaz Hussain, Noureen Kanwal, Ajaz Hussain, Affiefa Yawer, Muhammad Irtaza Sajjad Haider, Riaz Hussain, Khurshid Ayub and Khaled F Fawy

Surfaces and Interfaces, 2024, 55, 105434
DOI: 10.1016/j.surfin.2024.105434

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

Enhancement of Blue Doping-Free and Hyperfluorescent Organic Light Emitting Diode Performance through Triplet–Triplet Annihilation in the Derivatives of Anthracene and Carbazole

Oleksandr Bezvikonnyi, Audrius Bucinskas, Pavel Arsenyan, Alla Petrenko, Zheng-Yu Wei, Jiun-Haw Lee, Dmytro Volyniuk, Ehsan Ullah Rashid, Tien-Lung Chiu and Juozas Vidas Grazulevicius

ACS Appl. Electron. Mater., 2024, 6, 4489
DOI: 10.1021/acsaelm.4c00533