The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity

S Kaya, A Thakur, A Kumar - Journal of Molecular Graphics and Modelling, 2023 - Elsevier
Toxicity has been a significant concern for many materials used in the production of solar
cells and generally conflicts with its efficacy. Therefore, it is crucial to develop alternative …

Designing of silolothiophene-linked triphenylamine-based hole transporting materials for perovskites and donors for organic solar cells-A DFT study

R Hussain, M Adnan, K Atiq, MU Khan, ZH Farooqi… - Solar Energy, 2023 - Elsevier
Si-OMeTPA is receiving a lot of interest as potential hole transport materials in perovskite
solar cells (PSCs) because of their wide range of energy tuning, strong absorption capacity …

Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical …

MRSA Janjua - Journal of Physics and Chemistry of Solids, 2022 - Elsevier
More than 22% power conversion efficiency (PCE) of organic solar cells (OSCs) has been
reported with efficient narrow bandgap acceptor materials as the active layers. And end …

Approach toward low energy loss in symmetrical nonfullerene acceptor molecules inspired by insertion of different π-spacers for developing efficient organic solar …

F Rehman, M Waqas, M Imran, MAA Ibrahim, J Iqbal… - ACS …, 2023 - ACS Publications
In this quantum approach, by adding bridge/π-spacer fragments between the donor and
acceptor parts of a newly constructed DF-PCIC (A–D–A type) molecule, it is the aim to …

First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based …

M Khalid, R Ahmed, I Shafiq, M Arshad, MA Asghar… - Scientific Reports, 2022 - nature.com
Now a days, researchers are constantly doing efforts to upgrade the performance of solar
based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech …

Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high performance organic solar cells

MRSA Janjua - Synthetic Metals, 2021 - Elsevier
Fullerene-free acceptor molecules gained great attention of researchers due to their
excellent light harvesting capability and low toxicity rate. Herein, six new molecules have …

Quantum chemical design of D–π–A‐type donor materials for highly efficient, photostable, and vacuum‐processed organic solar cells

MRSA Janjua - Energy Technology, 2021 - Wiley Online Library
Fullerene‐free donor materials are receiving more and more attention from the scientific
community due to their high power conversion efficiencies (PCEs) and large visible‐light …

[HTML][HTML] Influence of end-capped engineering on 3-dimenional star-shaped triphenylamine-based donor materials for efficient organic solar cells

M Adnan, Z Irshad, R Hussain, W Lee, JY Yang… - Arabian Journal of …, 2023 - Elsevier
Abstract Star-shaped-triphenylamine-based (TPA) hole transporting materials (HTMs) are
considered an up-and-coming candidate for developing efficient organic solar cells (OSCs) …

Development of non-fused acceptor materials with 3D-Interpenetrated structure for stable and efficient organic solar cells

T Hassan, R Hussain, MU Khan, U Habiba… - Materials Science in …, 2022 - Elsevier
The modification of end-capped acceptors of a molecule is an efficient strategy for novel
solar cells. In this line, we have tailored and explored eight novel molecules for possible …

Molecular engineering of anthracene core-based hole-transporting materials for organic and perovskite photovoltaics

A Shafiq, M Adnan, R Hussain, Z Irshad, U Farooq… - ACS …, 2023 - ACS Publications
Anthracene core-based hole-transporting material containing TIPs (triisopropylsilylacetylene
) has been spotlighted as potential donors for perovskite solar cells (SCs) due to their …