The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity
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 …
cells and generally conflicts with its efficacy. Therefore, it is crucial to develop alternative …
Developing Efficient Small Molecule Acceptors with sp2‐Hybridized Nitrogen at Different Positions by Density Functional Theory Calculations, Molecular Dynamics …
Chemical structure of small molecule acceptors determines their performance in organic
solar cells. Multiscale simulations are necessary to avoid trial‐and‐error based design …
solar cells. Multiscale simulations are necessary to avoid trial‐and‐error based design …
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 …
reported with efficient narrow bandgap acceptor materials as the active layers. And end …
Quantum chemical approach of donor− π–acceptor based arylborane–arylamine macrocycles with outstanding photovoltaic properties toward high-performance …
A theoretical quantum chemical investigation of D− π–A conjugated molecules based on
arylborane–arylamine is proposed with the motive of suggesting new organic materials for …
arylborane–arylamine is proposed with the motive of suggesting new organic materials for …
Novel W-shaped oxygen heterocycle-fused fluorene-based non-fullerene acceptors: first theoretical framework for designing environment-friendly organic solar cells
The increasing demand of energy has expedited the research on developing low-cost and
environment-friendly organic solar cells (EFOSCs). The commercial application of non …
environment-friendly organic solar cells (EFOSCs). The commercial application of non …
All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25% PCE: Physical insights from quantum chemical calculations
MRSA Janjua - Spectrochimica Acta Part A: Molecular and …, 2022 - Elsevier
All-small-molecule acceptors (ASMAs) are considered as well-defined molecular structures
with good sustainability and processability. Although these acceptor molecules did not …
with good sustainability and processability. Although these acceptor molecules did not …
In silico-DFT investigation of nanocluster alloys of Al-(Mg, Ge, Sn) coated by nitrogen heterocyclic carbenes as corrosion inhibitors
F Mollaamin, M Monajjemi - Journal of Cluster Science, 2023 - Springer
Aluminum alloys with magnesium are broadly applied as structural materials for their high
ductility and remarkable corrosion resistance. As the strongest alloys of this system have low …
ductility and remarkable corrosion resistance. As the strongest alloys of this system have low …
Theoretical understanding and role of guest π-bridges in triphenylamine-based donor materials for high-performance solar cells
MRSA Janjua - Energy & Fuels, 2021 - ACS Publications
In recent years, significant attention has been devoted to developing small-molecule-based
donor materials to prepare efficient and highly stable solar cell devices. For this purpose …
donor materials to prepare efficient and highly stable solar cell devices. For this purpose …
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 …
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 …
community due to their high power conversion efficiencies (PCEs) and large visible‐light …