Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study

U Saeed, R Bousbih, A Mahal, H Majdi, N Jahan… - Journal of Physics and …, 2024 - Elsevier
Designing efficient, non-fused ring-based organic solar cells (OSCs) with high open circuit
voltage is a significant challenge. The present research proposes seven novel moieties …

Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells

R Sharafat, A Basharat, U Salma, J Iqbal… - Journal of Physics and …, 2024 - Elsevier
Hole-transporting materials (HTMs) could boost the proficiency of third generation-
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …

End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency

S Ali, MS Akhter, M Waqas, H Zubair, HN Bhatti… - Journal of Molecular …, 2024 - Elsevier
Improving the light-harvesting efficiency and boosting open circuit voltage are crucial
challenges for enhancing the efficiency of organic solar cells. This work introduces seven …

Molecular engineering of BTO for superior photovoltaic efficiency: A DFT exploration

KW Qadir, MD Mohammadi, F Abbas… - Materials Chemistry and …, 2024 - Elsevier
Abstract In this study, Density Functional Theory (DFT) was employed using Gaussian 09
software to optimize the molecular structures of reference and designed molecules. Various …

Increasing the photovoltaic power of the organic solar cells by structural modification of the R-P2F-based materials

M Doust Mohammadi, F Abbas, M Arshad… - Journal of Molecular …, 2023 - Springer
Context The present study aims to improve the performance of optoelectronics and
photovoltaics by constructing an acceptor–donor-acceptor (ADA) molecule with a fullerene …

Structural modification of ACA configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells

M Ishtiaq, M Shaban, M Waqas, SJ Akram… - Journal of Molecular …, 2024 - Elsevier
Modification of terminal acceptors of non-fullerene organic solar cell molecule with different
terminal acceptors can help in screening of molecules to develop organic photovoltaic cells …

Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

R Kacimi, U Ali, A Azaid, S Sarfaraz, M Raftani… - Computational and …, 2024 - Elsevier
It is well reported that the fused ring acceptor modification can be an effective method for
improving the optoelectronic and photovoltaic properties of organic materials. The addition …

Enhancing photovoltaic materials: DFT insights into structural modification of benzo [1, 2-b: 4, 5-b1] dithiophene unit (BDT)-based molecule

MD Mohammadi, F Abbas, H Louis, IO Amadu… - Computational and …, 2024 - Elsevier
Four small molecule (DRTTBDT-A1 to DRTTBDT-A4) based on Benzodithiophene were
studied for their optoelectronic properties and compared to the reference molecule …

Exploring Acceptor Modification in Helicene‐Phenylamine‐Based Small Molecules for Organic and Perovskite Solar Cells

R Fatima, J Iqbal, S Bibi, M Yaseen - Energy Technology, 2024 - Wiley Online Library
The current quantum mechanical study is focused on the fabrication of eight helicene‐
phenylamine‐based molecules (MPAM1–MPAM8) to investigate their photovoltaic (PV) and …

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: A DFT study

F Shafiq, A Mubarik, M Rafiq, SM Alshehri - Journal of Molecular Modeling, 2024 - Springer
Context The purpose of the S01–S05 series of end-capped modified donor chromophores is
to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical …