A5009303054- Organic Electronics and Photovoltaics
- Conducting polymers and applications
- Perovskite Materials and Applications
- Fullerene Chemistry and Applications
- Nonlinear Optical Materials Research
- Molecular Junctions and Nanostructures
- Quantum Dots Synthesis And Properties
- Boron and Carbon Nanomaterials Research
- Synthesis and biological activity
- Organic Light-Emitting Diodes Research
- Phytochemistry and Biological Activities
- Synthesis and Properties of Aromatic Compounds
- Chalcogenide Semiconductor Thin Films
- Chemical synthesis and pharmacological studies
- Natural product bioactivities and synthesis
- Boron Compounds in Chemistry
- MXene and MAX Phase Materials
- Enzyme function and inhibition
- Photochemistry and Electron Transfer Studies
- X-ray Diffraction in Crystallography
- Nonlinear Optical Materials Studies
- Graphene research and applications
- ZnO doping and properties
- Crystallization and Solubility Studies
- Advanced Chemical Physics Studies
University of Okara
2016-2025
University of Education
2018-2024
CMH Lahore Medical College and Institute of Dentistry
2024
Government College University, Faisalabad
2017-2023
Chosun University
2021
Islamia University of Bahawalpur
2021
Islamia College University
2021
Shanghai Pesticide Research Institute
2019
University of Faisalabad
2019
Lahore School of Economics
2019
Materials with nonlinear optical (NLO) properties have significant applications in different fields, including nuclear science, biophysics, medicine, chemical dynamics, solid physics, materials science and surface interface applications. Quinoline carbazole, owing to their electron-deficient electron-rich character respectively, play a role charge transfer optoelectronics. Therefore, an attempt has been made herein explore quinoline-carbazole based novel highly properties. Structural...
Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl2) on pure copper-decorated B12N12 (Cu–BN) is analyzed through density functional theory (DFT) calculations. Adsorption copper results two optimized geometries, named Cu@b66 Cu@b64, with energies −193.81 −198.45 kJ/mol, respectively. The adsorption/interaction COCl2 BN nanocages are −9.30, −6.90, −3.70 kJ/mol G1, G2, G3 respectively, whereas the interaction...
A series of derivatives (DOCD2-DOCD6) with D-π-A configuration was designed by substituting various efficient donor moieties via the structural tailoring o-DOC6-2F. Quantum-chemical approaches were used to analyze optoelectronic properties chromophores. Particularly, M06/6-311G(d,p) functional employed investigate non-linear optical (NLO) response (linear polarizability ⟨α⟩, first (βtot) and second ([Formula: see text]tot) order hyperpolarizabilities) derivatives. variety analyses such as...
Abstract Three dimensional (3D) acceptor‐donor‐acceptor (A−D‐A) type small molecules ( M1 , M2 M3 and M4) are theoretically investigated for optoelectronic properties. The designed contain spirobifluorene as core unit linked with end capped acceptors through four thieno‐[3,2‐b]Thiophene (TT) units. (3‐methyl‐2‐thioxothiazolidin‐4‐one) ), 2‐(2‐ethylidene‐5,6‐difluoro‐3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile 2‐(3‐ethyl‐4‐oxothiazolidin‐2‐ylidine)malononitrile )...
Five new molecules (<bold>M1–M5</bold>) were designed by structural modification of acceptor moiety (rhodanine-3-acetic acid) well-known synthesized dye JY05, and their optoelectronic properties are evaluated to be used as donor in organic solar cells.
This work was inspired by a previous report [Janjua, M. R. S. A. Inorg. Chem. 2012, 51, 11306–11314] in which the optoelectronic properties were improved with an acceptor bearing heteroaromatic rings. Herein, we have designed four novel Y-series non-fullerene acceptors (NFAs) end-capped modifications of recently synthesized 15% efficient Y21 molecule for better and their potential use solar cell applications. Density functional theory (DFT) along time-dependent density (TDDFT) at...
Abstract The increasing demand of energy expedited the development efficient photovoltaic materials.Herein, five push‐pull donor materials ( D1 ‐ D5 ) having N , ‐diethylaniline as moiety and rhodanine‐3‐acetic acceptor group are designed to be used molecules in organic solar cells (OSCs). bridging core modification recently synthesized MR3 molecule (reference R has been made with different π‐spacers namely thiazole B1 ), thieno[3,2‐b]thiophene B2 thiazolo[5,4‐d] B3...
The geometric, thermodynamic and electronic properties of Pd-graphene nanocomposites are comprehensively studied through quantum mechanical methods. Geometries these clusters optimized with the well-calibrated Minnesota functional M06-2X. adsorption energies calculated at M06-2X/LANL2DZ level show better agreement those from MP2/ANO-RCC-VDZP. Two different representative models for graphene, coronene hexabenzocoronene, used. analysis reveals that interaction increase size adsorbed cluster....
Heterocyclic compounds with excellent nonlinear optical (NLO) properties are highly significant and have many potentials uses in various fields such as nuclear science, optoelectronics etc. Herein, an organic dye JK-201 was used theoretically to design a series of novel D-π-A based NLO molecules (DTA1-DTA12). This quantum chemically designed by structural tailoring at the 1st π-spacer acceptors unit molecule. To explore effect spacers on electronic, photophysical, DTA1-DTA12, density...
Abstract The development of organic electron acceptor materials is one the key factors for realizing high‐performance solar cells (OSCs). Nonfullerene acceptors, compared to traditional fullerene materials, have gained much impetus owing their better optoelectronic tunabilities and lower cost, as well higher stability. Therefore, 5 three‐dimensional (3D) cross‐shaped having a spirobifullerene core flanked with 2,1,3‐benzothiadiazole are designed from recently synthesized highly efficient...
Abstract End‐capped modification is a convenient strategy to enhance the photovoltaic and electronic properties of fullerene‐free acceptor materials. In this report, five novel star‐shaped three‐dimensional molecules FH1–FH5 are designed by end‐capped modifications recently synthesized Tr (Hex) 6 ‐3BR molecule. The enhancement in photovoltaic, electronic, photophysical examined with aid density functional theory (DFT) time‐dependent DFT (TDDFT). MPW1PW91 conjunction 6‐31G(d,p) basis set...
Abstract Geometrical parameters, electronic structures and photophysical properties of three new triphenylamine (TPA) diphenylamine (DPA) based electron donor materials M1 M3 (for organic solar cells) have been investigated through density functional theory (DFT) methods at the B3LYP/6-31G(d) level theory. TPA DPA are used as moieties due to their donating ability while benzothiazole, cyanide cyanomethylacetate (CMA) taken acceptor moieties. The time dependent-DFT (TD-DFT) method has...
Abstract The increasing demand for energy expedited the development of efficient photovoltaic materials. Herein, four triphenylamine based push pull donor materials ( D1‐D4 ) have been designed. optical, electronic, photophysical properties and excited state investigated theoretically through DFT calculations at B3LYP/6‐31G (d,p) level theory compared with reference molecule R . theoretical study designed molecules D1 ‐ D4 TD−B3LYP/6‐31G was carried out both in gaseous solvent...
Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. The present study advocates the electronic response of Zn-decorated inorganic B12P12 nanoclusters CO2 gas. Herein, a series systems CO2–Zn–B12P12 (E1–E4) are designed by adsorption on nanoclusters, properties density functional theory. Initially, placement Zn delivers four geometries named as D1–D4, with energy values −57.12, −22.94, −21.03, −14.07 kJ/mol,...
Herein, we have designed four small molecular donors (SMDs) with Donor–Acceptor–Acceptor (D–Á–A) backbone having different acceptor units for highly efficient organic solar cells (OSCs). The specific modeling has been made by replacing the additional unit (A) of recently synthesized TPA-DAA-MDN molecule (R) employing in order to improve photovoltaic performances molecules. A theoretical approach (DFT and TD-DFT) applied investigate photophysical, opto-electronic parameters molecules...