Search
548 articles for “Electronic property”
-
Theoretical Study of Substituent Effects on Electronic Properties and Polarizability for (2, 5, 24, 27-Tetrahalogen Pentacene) Molecule
Abstract: DFT and semi empirical methods have been carried out studying (2, 5, 24, 27 tetrahalogen pentacen) molecules using the B3LYP functional and the 6-311G (d, p) basis set and AM1 model. Total energy, electronic properties such as; ionization potential, electron affinity, energy gap, dipole moment, polarizability and electronic potential. The calculated ionization potential (6.126 eV) and electron affinity (1.417 eV) of this molecule is in a good agreement with experimental …
Published in Emerging Trends in Chemical Engineering · Vol. 3, Issue 1, 2016 · pp. 1–8 Read article
-
Optical Absorption and Electronic Properties of 4-Aminoantipyrine Schiff’s Bases: A Combined Experimental and DFT Study
Abstract: The Schiff base compounds (A1–A9) have been synthesized and characterized by elemental analysis, FT-IR, UV-Vis, mass spectrometry, 1H-NMR and 13C-NMR. Electronic absorption spectra of A1–A9 are studied in various solvents with different polarity like hexane, chloroform, methanol and dimethyl sulfoxide. To support and better understanding of experimental results, density functional theory (DFT), time dependent density functional theory (TDDFT) calculations has been carried out for these molecules and are in good …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 8, Issue 1, 2017 · pp. 1–13 Read article
-
Effect of Zr, Fe Mono, Bimetallic Nanoparticles on the Electronic Properties of PVA/PVP Polymer blend
Abstract: AbstractThis paper describes the environmentally friendly production of polymer blend nanocomposites (PBNCs) made of polyvinyl alcohol (PVA) and polyvinylpyrrolidone (PVP) and embedded with Zirconium(ZrO2), Iron (Fe2O3), and Zirconium-Iron (Zr-Fe), mono and bimetallic nanoparticles (NPs). FTIR spectroscopy was used to investigate the blend's development, interaction between polymers and nanoparticles, interactions between polymers and one another, and the impact of nanoparticles on interactions within PVA/PVP blend nanocomposites. With the addition of nanoparticles …
Published in Journal of Polymer & Composites · Vol. 11, Issue 1, 2023 · pp. 72–80 Read article
-
Structural, Electronic and Thermodynamical properties of 6-ethoxybenzo[d][1,3]oxathiol-2-one: A Theoretical Approach
Abstract: This paper has presented a complete theoretical study of 6-ethoxybenzo[d][1,3]oxathiol-2-one with the help of combination of DFT/B3LYP method and 6-311++G(d, p) basis set. Electronic properties have been calculated with the help of HOMO-LUMO plot. The reactivity of molecule using various descriptors such as, local softness, electrophilicity, electronegativity, hardness, HOMO-LUMO gaps are calculated and discussed. Keywords: DFT, HOMO, LUMO, MESP, electronic propertyCite this ArticleAnil Kumar. Structural, Electronic and Thermodynamical Properties of …
Published in Research & Reviews : Journal of Physics · Vol. 7, Issue 3, 2018 · pp. 1–3 Read article
-
Structural, Electronic and Optical Properties of ZnO Material Using First Principle Calculation
Abstract: Structural, electronic and optical properties have been determined by using first principle calculation for ZnO material. In present study, full potential linearized augmented plane wave method has been selected with generalised gradient approximation executed in WIEN2k. Structure of ZnO material stabilises in the Wurtzite form of hexagonal closed packed crystal with lattice constant a=3.289Å, c= 5.307Å. Density of states and band structure diagram of ZnO material shows semiconductor nature with …
Published in Journal of Polymer & Composites · Vol. 11, Issue 5, 2023 · pp. 27–34 Read article
-
Comparison of 11-Atom Armchair Graphene Nanoribbons and Zig-Zag Carbon Nanotubes in Polymer Composites Under Various Bias Voltages: A Study of Electronic and Transmission Properties
Abstract: In this research, 11-atom zig-zag carbon nanotubes (ZCNTs) and 11-atom armchair graphene nanoribbons (AGNRs) were studied under applied bias voltages at 50, 150, and 300 millivolt levels. The focus was on understanding their behaviour concerning transmission qualities, current-voltage (I-V) characteristics, and energy-momentum (E-K) diagrams. The Non-Equilibrium Green's Function (NEGF) approach was employed to analyse various electronic properties for ZCNTs and AGNRs, including transmission, E-K relationships, and I-V characteristics. The results …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 126–134 Read article
-
Green Synthesis and Evaluation of Electronic and Optical Properties of CdS/CdTe Quantum Dots
Abstract: The CdS/CdTe quantum dots (QDs), with altered concentrations of CdS, were synthesized using straightforward precursors through an environmentally friendly green method. The synthesized quantum dots were characterization by UV–visible absorption spectroscopy, Photoluminescence (PL), and Fourier Transform Infrared Spectroscopy (FTIR) to understand their electronic and structural properties. The average particle size is nearly consistent with the values derived from Brus's formula. The UV–visible spectra show a blueshift compared with pure sample, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 185–194 Read article
-
Techniques of Atomic Structure Orbit Potential of The Frequency Characteristics of Silicon Element
Abstract: This study explores the technological applications and material integration of semiconductor materials, with a focus on their electronic properties and practical implementations. The investigation primarily addresses four key objectives: analyzing the electronic band structure and density of states (DOS) of semiconductor materials, evaluating the band alignment in heterojunctions, and integrating these materials into practical technological applications. Using a simplified tight-binding model, we compute and plot the electronic band structure of …
Published in Journal of Thin Films, Coating Science Technology & Application · Vol. 11, Issue 3, 2024 · pp. 16–32 Read article
-
A Strategy of Nano-Calcite Fillers for Enhancing the Mechanical and Thermal Properties of Polypropylene Polymers
Abstract: Particulate polymer composites have gained popularity because of their many uses. For some, using high loadings to achieve desired attributes without compromising the material's mechanical properties or restricting its processability is desirable. It is possible to use surface active agents to improve characteristics and increase solid loading. Interface characteristics in highly packed particulate composites based on nano-calcite (nano-calcium carbonate) and polypropylene as a binder are the focus of the current …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 1, 2025 · pp. 20–29 Read article
-
Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study
Abstract: This study focuses on the designing and modeling of a sensor device employing zinc oxide (ZnO) nanowires (NWs), and the evaluation of the chemical response of the same in the presence of nitrogen dioxide (NO2), which is an acute harmful pollutant for human health and environment. Experimentally synthesized ZnO nanostructures were used as the basis for modeling of the ZnO NWs based sensor device along with a single ZnO NW, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 211–219 Read article
-
Investigation of the Thermoelectric, Electronic Band Profile, and Structural Properties of Skutterudites Based on Cobalt and Antimony
Abstract: We investigated ThCo4Sb12, an actinium-filled skutterudite, from the ground up for structural, electronic, and thermoelectric properties. A generalized gradient approximation and modified BeckeJohnson potentials were used to calculate the exchange-correlation potential. The compound is shown to have metallic properties in the electronic structure calculations. Actinium series element is used as a void filler in this study. The Seebeck coefficient and electrical conductivity can be calculated using Boltzmann's transport theory. According …
Published in Journal of Structural Engineering and Management · Vol. 11, Issue 2, 2024 · pp. 13–19 Read article
-
Current-Voltage Characteristics of 15-Atom Agnrs and Zcnts at Various Bias Voltages: Insights for Polymer Nanocomposite Applications
Abstract: The present research investigates the electronic properties of 15-atom Armchair Graphene Nanoribbons (AGNRs) and 15-atom Zig-Zag Carbon Nanotubes (ZCNTs) under applied bias voltages of 100, 200, 300, 400, 500, and 600 millivolts. Using the Non-Equilibrium Green's Function (NEGF) technique, the study analyzes various electrical features, including current-voltage (I-V) characteristics, to understand the behavior of these nanostructures. The findings reveal that AGNRs exhibit a larger bandgap than ZCNTs, which have a …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 135–144 Read article
-
Microstructure Analysis and Material Properties of Weld Slag as Fine Aggregate in Concrete
Abstract: To reduce the amount of river sand used, researchers and engineers have developed their own solutions. The well-known technique of submerged-arc welding can create high-quality welds in a variety of thicknesses for ferrous, stainless, and even some non-ferrous metals. The procedure involves an electric current flowing constantly between a welding wire and the work piece, creating an arc. In submerged arc welding, the shielding flux is transformed into slag during …
Published in Recent Trends in Civil Engineering & Technology · Vol. 15, Issue 2, 2025 · pp. 13–18 Read article
-
Heavy Fermions to the Scheme from Semimetals
Abstract: This article is a study about heavy Fermions to scope strange and unknown features of scattering accounted to conduction electrons in the metal. Nucleons generated by heavy metal compounds are named heavy fermions. These generate from magnetic impurities that are present in the matter as unusual distribution in particulate forms. Parameter of quasi-crystal lattice instability of these compounds has significance in response to behave as non-Fermi liquids affected under magneto-transport. …
Published in Journal of Materials & Metallurgical Engineering · Vol. 11, Issue 2, 2021 · pp. 15–22 Read article
-
Electron beam irradiation studies of polyethylene maleic anhydride on their Chemical and Thermal properties.
Abstract: The electron beam (e-beam) irradiation effects on polyethylene maleic anhydride (MANPE) are investigated by spectroscopic and thermal methods. The MANPE irradiated with electron beam to a radiation dose of 30, 60 and 90 K Gy and the resultant changes in their chemical structure and thermal properties have been investigated by Electron spin resonance (ESR), Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and scanning electron microscopy …
Published in Journal of Polymer & Composites · Vol. 6, Issue 2, 2018 · pp. 17–30 Read article
-
Effect of Gamma and Electron Beam Irradiations on Crystalline and Gelatinization Properties of Edible Potato Starch
Abstract: Exposure of food material to radiation causes changes in crystalline (damage of crystal structure / lattice distortion), and gelatinization (digestive)properties. Potato starch (PS) is one of the important globally used food supplement in different forms like chips, curries, cusins etc. During its use the PS is exposed to radiations, altering its molecular structure (due to chain cleavages) and bring changes in structural and physical properties ; sometimes ill – effects …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 113–127 Read article
-
Synthesis and Characterization of Sustainable, Low-Cost, Biomass-Derived Carbon Films from Hevea Brasiliensis (Rubber) Wood for Environmentally Friendly Gas Sensors with Enhanced Selectivity and Sensitivity to Polar Vapors and Hazardous Gases
Abstract: Hevea brasiliensis (rubber) wood sawdust was utilized to fabricate carbon gas sensors for detecting 1000 ppm of ethanol, methanol, acetone, carbon dioxide, and ammonia gases. The carbon particles were prepared by phosphoric acid impregnation followed by thermal activation and then fabricated into films on conductive and non-conductive substrates using the doctor blade method. X-ray diffraction (XRD) analysis revealed distinct graphitic features with peaks at the (002) and (100) planes, indicating …
Published in Journal of Thin Films, Coating Science Technology & Application · Vol. 12, Issue 1, 2025 · pp. 22–36 Read article
-
Synthesis, Properties and Applications of Amorphous Carbon Nanotube and MoS2 nanosheets: A Review
Abstract: Recently, carbon nanotube have been showing great interest in the field of nanotechnology for its exceptional physical, electronic properties. The synthesis procedure of crystalline carbon nanotube are immensely tough for which researchers are focused on amorphous carbon nanotube. Furthermore the presence of dangling bonds in amorphous carbon nanotube makes it easily reactable with other nanomaterial to form into nanohybrids. This nanohybrids are quite challengeable to crystalline carbon nanotube in various …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 21, Issue 1, 2019 · pp. 36–52 Read article
-
Experimental Studies on the Mechanical and Microstructural Properties of Sustainable Concrete Incorporating Palm Oil Industrial Waste
Abstract: Diving into the world of concrete, normal concrete is widely used in construction but poses environmental challenges due to significant carbon dioxide emissions from cement production. Incorporating oil palm shells (OPS) and palm oil fuel ash (POFA) into concrete offers a sustainable alternative, utilizing waste products from the palm oil industry and reducing environmental impact. Experimental studies have examined the use of OPS and POFA as partial replacements for coarse …
Published in Journal of Polymer & Composites · Vol. 12, Issue 7, 2024 · pp. 19–40 Read article
-
Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials
Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in computational chemistry and materials science, offering a powerful framework for predicting electronic structures and properties of atoms, molecules, and solids. By focusing on electron density rather than wave functions, DFT simplifies the many-body problem through approximations like the local density approximation (LDA) and generalized-gradient approximations (GGAs). The Hohenberg-Kohn theorems establish the theoretical foundation, proving that ground-state properties are uniquely determined …
Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 2, 2025 · pp. 33–40 Read article