A5002075441- Nonlinear Optical Materials Research
- Organic Electronics and Photovoltaics
- Conducting polymers and applications
- Perovskite Materials and Applications
- Fullerene Chemistry and Applications
- Boron and Carbon Nanomaterials Research
- Crystal Structures and Properties
- Nonlinear Optical Materials Studies
- Synthesis and Properties of Aromatic Compounds
- Energetic Materials and Combustion
- Porphyrin and Phthalocyanine Chemistry
- Quantum Dots Synthesis And Properties
- Crystal structures of chemical compounds
- Chalcogenide Semiconductor Thin Films
- Solid-state spectroscopy and crystallography
- Molecular Junctions and Nanostructures
- Carbon Nanotubes in Composites
- Chemical synthesis and pharmacological studies
- Pesticide Exposure and Toxicity
- Carbon and Quantum Dots Applications
- Anesthesia and Neurotoxicity Research
- Gas Sensing Nanomaterials and Sensors
- MXene and MAX Phase Materials
- Computational Drug Discovery Methods
- Luminescence and Fluorescent Materials
University of Okara
2021-2025
COMSATS University Islamabad
2021-2024
Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units reported end-capped acceptors, a viable route for augmented properties. The DFT TDDFT approaches were used measure power...
In the present work, five novel non-fullerene acceptor molecules are represented to explore significance of organic solar cells (OSCs). The electro-optical properties designed A–D–A-type rely on central core donor moiety associated with different halogen families such as fluorine, chlorine, and bromine atoms acyl, nitrile, nitro groups moieties. Among these, M1 exhibits maximum absorption (λmax) at 728 nm in a chloroform solvent has nitrile terminal acceptor, which is responsible for red...
Nanoscale nonlinear optical (NLO) materials have received huge attention of the scientists in current decades because their enormous applications optics, electronics, and telecommunication. Different studies been conducted to tune response nanomaterials. However, role alkali metal (Li, Na, K) doping on triggering nanomaterials by converting centrosymmetric configuration into noncentrosymmetric is rarely studied. Therefore, find a novel way making NLO materials, we employed density functional...
Developing highly effective nonlinear optical (NLO) materials is a cutting-edge field of study. The desirability promising NLO for optoelectronic and electronic applications drove us to investigate the sulflower (C18S9) doped complexes developing efficient materials. A successful computational design technique superhalogens (BeF3, MgF3, CaF3, CaCl3) doping employed on sulflower, eight stable isomers (BeF3@SF-5M, BeF3@SF-9M, MgF3@SF-5M, MgF3@SF-9M, CaF3@SF-5M, CaF3@SF-9M, CaCl3@ SF-5M,...
Non-Fullerene acceptors (NFAs) are attracting much attention from scientists worldwide for their potential use in organic solar cells (OSC). Herein, we developed C-shaped NFAs (FA1–FA10) by performing end-capped alteration on GL1. The structural-property relation and optoelectronic characteristics were examined theoretically. Furthermore, the impact of structural changes FA1–FA10 molecules was investigated using density functional theory (DFT), time-dependent DFT. photo-physical features...
Abstract Chemical warfare agents (CWAs) are very toxic and dangerous to all forms of life. With the purpose protecting environment human health, it is essential identify eliminate these threats quickly effectively. B38 nanocage as a sensor rarely discussed therefore detection harmful CWAs (phosgene thiophosgene) by using has been examined density functional theory (DFT) parameters. Optimized geometries, adsorption energies, NCI, NBO, FMO QTAIM studies have used analyze interactions between...
The development of an effective building blocks considered the boon in constructing highly efficient nonfullerene electron acceptors (NFEAs). first theoretical design and investigation environmental-friendly groups for changing potential end-capped acceptor molecules high-performance OSCs is proposed this study. We developed BTT-based [Formula: see text]–[Formula: text] (acceptor–bridge–core–bridge–acceptor) type, neoteric Bat-shaped (K1–K6) time by replacing electronegative –F group BTT...