A5038574540- Nonlinear Optical Materials Research
- Organic Electronics and Photovoltaics
- Boron and Carbon Nanomaterials Research
- Conducting polymers and applications
- Perovskite Materials and Applications
- Molecular Junctions and Nanostructures
- Nonlinear Optical Materials Studies
- Crystal Structures and Properties
- Fullerene Chemistry and Applications
- Synthesis and Properties of Aromatic Compounds
- Ionic liquids properties and applications
- Chemical synthesis and pharmacological studies
- Luminescence Properties of Advanced Materials
- 2D Materials and Applications
- Gas Sensing Nanomaterials and Sensors
- Organic Light-Emitting Diodes Research
- Crystal structures of chemical compounds
- Photonic and Optical Devices
- Crystallography and molecular interactions
- Gold and Silver Nanoparticles Synthesis and Applications
- Porphyrin and Phthalocyanine Chemistry
- Graphene and Nanomaterials Applications
- Quantum Dots Synthesis And Properties
- Organic and Molecular Conductors Research
- Nanocluster Synthesis and Applications
University of Faisalabad
2019-2024
University of Agriculture Faisalabad
2019-2024
University of Okara
2024
The University of Agriculture, Peshawar
2022
In the present investigation, for first time, we have performed a thorough study about different functionals and basis sets linear nonlinear optical (NLO) properties of para-nitroaniline ([Formula: see text]-NA), which is considered as proto-type NLO molecule, among organic materials. There dire need such data base [Formula: text]-NA because many investigators are using values comparative analysis. A range including HF, BLYP, PW91, PBE, B3LYP, M06, M06-2X, PBE0, BHandHLYP, CAM-B3LYP,...
Abstract Pyrene‐based molecules are being explored as prospective fullerene‐free acceptors for organic solar cells (OSCs), due to their easy accessibility, structural planarity, and excellent electron delocalization. In this work, we successfully designed analyzed pyrene‐based acceptor materials (QL1–QL8) investigate photophysical electro‐optical parameters. Various geometric parameters were computed at the MPW1PW91/6‐31G(d,p). Advanced quantum chemical approaches employed characterize...
DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl<sub>4</sub>) and superalkali (NLi<sub>4</sub>) doped graphitic carbon nitride (GCN).
Recently, scientists are more devoted to designing and synthesizing organic perovskite solar cells for attaining high power conversion efficiency (PCE). Herein, a series of small molecules as hole transport materials with A–π–D–π–A framework, namely ( DFA1 , DFA2 DFA3 DFA4 ) having triphenylamine (TPA)‐based central donor core unit A1–A4 end‐capped acceptor moieties linked via thiophene spacer is designed theoretically study optoelectronic photovoltaic properties. MPW1PW91 hybrid functional...
Abstract A series of D‐π‐A type molecules have been designed for their potential use in organic photovoltaic devices. Photovoltaic and optoelectronic properties newly explored by comparing with a reference molecule R comprising the central core (2,3,8,9‐tetrakis(thiophen‐2‐ylethynyl)‐5,7,10,12‐tetrakis((trimethylsilyl)ethynyl)pyrazino[2,3‐b]phenazine) π‐bridge (thiophene). The end groups are (2‐(2‐ethylidene‐3‐oxo‐2,3‐dihydro‐1H‐inden‐1 ylidene)malononitrile), (2‐ethylidenemalonitrile),...
In this study, density functional theory is used to examine the electronic and nonlinear optical properties of a narrative class boron nitride (B[Formula: see text]N[Formula: text]) doped with super alkali OLi 3 . From computational investigations, these complexes are highly stable superalkali prefer cubic position nanocage energetically be chemisorbed. When on B[Formula: text], significant decrease in HOMO–LUMO energy gap was observed shifted text] from insulator n-type semiconductor. The...