Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study DOI
Iqra Shafiq, Noor Fatima, Muhammad Nadeem Arshad

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115218 - 115218

Published: April 1, 2025

Language: Английский

Advancing Heteroatom-Enhanced A-DA’D-A Pentacyclic Small Molecule-based Acceptors to Improve the Optoelectronic Characteristics for Organic Photovoltaics DOI
Abdul Ghaffar, Muhammad Adnan, Zobia Irshad

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112610 - 112610

Published: Jan. 1, 2025

Language: Английский

Citations

1
Design and Computational Analysis of Nitrobenzofurazan-Based Non-Fullerene Acceptors for Organic Solar Cells: A DFT and Molecular Dynamics Simulation Study DOI

Balkis Abdelaziz,

Salah Bouazizi, Bouzid Gassoumi

et al.

Synthetic Metals, Journal Year: 2025, Volume and Issue: unknown, P. 117846 - 117846

Published: Feb. 1, 2025

Language: Английский

Citations

1
Molecular Designing and Simulation‐Driven Exploration of Benzotrithiophene‐Based Semiconductors for Organic Photovoltaics DOI Open Access
Raed Ahmed, Muhammad Adnan, Zobia Irshad

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(6)

Published: Feb. 1, 2025

Abstract Small‐molecular hole transport materials (SM‐HTMs) are highly attractive due to their easy synthesis, low cost, and high performance when fabricated in organic solar cells (PSCs). Herein, we designed eight new scorpion‐shaped benzotrithiophene‐based (BTT) molecules (RIM1‐RIM8) by introducing π‐spacers acceptors as side‐chain functional groups. We subsequently characterized these series employing advanced quantum‐chemical approaches along with the synthetic reference molecule RIM. extensively investigated structure‐property relationship impact of end‐capped modifications on optical, optoelectronics, charge‐carrier dynamics photovoltaic characteristics. also estimated binding energy, reorganizational energies holes electrons, light harvesting efficiency, density states, transition matrix, electrostatic potential, dipole moment, electron‐hole analysis. Among all molecules, RIM4 shows highest absorption at 615.67 nm, lowest bandgap (2.46 eV) efficient properties—which suggest could be used efficiently fabricating high‐performance PSCs. Moreover, performed a donor/acceptor (RIM4:PC 70 BM) complex study estimate charge shifting from HOMO LUMO PC BM interface. Consequently, newly RIM1‐RIM 8 for developing next‐generation

Language: Английский

Citations

0
Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study DOI
Iqra Shafiq, Noor Fatima, Muhammad Nadeem Arshad

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115218 - 115218

Published: April 1, 2025

Language: Английский

Citations

0