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52 articles for “Band gap”
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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 Read article
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Computational Modeling of Polymer Semiconductors for Electronic Applications
Abstract: Polymer semiconductors have become important materials in modern electronic applications because they combine semiconducting behavior with mechanical flexibility, low-cost processing, and tunable molecular structure. Their growing use in organic field-effect transistors, organic photovoltaics, organic light-emitting diodes, and flexible sensing devices has increased the need for accurate computational approaches that can predict material properties and device performance before experimental fabrication. This paper reviews the major computational modeling techniques used for polymer …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 132–146 Read article
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In-Situ Polymerized GO/PANI Composites: Structural Evolution, Optical Modulation, and NH₃ Sensing at Room Temperature
Abstract: Graphene oxide (GO)/polyaniline (PANI) composites with varying PANI contents (20, 40, and 60 wt%) were synthesized via in-situ oxidative polymerization and systematically investigated for their structural, morphological, optical, and gas-sensing properties. X-ray diffraction (XRD) confirmed a progressive increase in interlayer spacing and partial exfoliation of GO layers with increasing PANI content, indicating intercalation-assisted hybridization. Fourier transform infrared (FTIR) spectroscopy revealed the characteristic vibrational bands of both constituents and confirmed strong …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Structural, Optical, Surface and Gas-Sensing Properties of rGO/Sn1-xZnxO₂ Nanocomposites
Abstract: rGO/Sn₁₋ₓZnₓO₂ nanocomposites with x = 0.00–0.75 were synthesized by sol–gel auto-combustion followed by wet impregnation with reduced graphene oxide. The adopted synthesis route enabled homogeneous Zn incorporation into the SnO₂ matrix and uniform distribution of rGO, leading to improved structural integrity and interfacial contact between the two components. XRD confirmed a dominant tetragonal cassiterite SnO₂ structure, while FTIR, FESEM, EDS, UV–visible, and BET analyses verified oxide–rGO coupling, Zn-dependent structural modification, …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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A Review on Kaempferol Eye Drops for the Glaucoma Treatment
Abstract: One of the main causes of permanent blindness, glaucoma is defined by gradual damage to the optic nerve, mostly brought on by oxidative stress, neuroinflammation, and high intraocular pressure (IOP). The investigation of herbal alternatives is necessary since current synthetic therapies, such as beta-blockers and prostaglandin analogs, frequently result in ocular discomfort, systemic toxicity, and poor patient compliance. Clitoria ternatea contains kaempferol, a bioactive flavonoid that has shown anti-inflammatory, antioxidant, …
Published in Trends in Drug Delivery · Vol. 12, Issue 2, 2025 · pp. 110–121 Read article
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A Novel Approach for Design and Optimization of Slot Antenna for WLAN Applications
Abstract: The simulation, and analysis of a micro-strip fed slot antenna array intended for operation in the 2.4 GHz ISM (Industrial, Scientific, and Medical) band, which is widely used for wireless technologies such as Wi-Fi and Bluetooth. A slot antenna is a type of antenna where a slot (cut or gap) is made on a metal surface, and it radiates electromagnetic waves. Utilizing ANSOFT HFSS software, the antenna's performance is optimized, …
Published in Journal of Microwave Engineering and Technologies · Vol. 12, Issue 1, 2025 · pp. 1–12 Read article
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Synthesis and Characterization of VO 2+ doped SrMg 2 (PO 4 ) 2 Nanopowder by Solid State Reaction technique suitable for White LED material
Abstract: VO2+ doped SrMg2(PO4)2 nanopowder was synthesized by using solid state reaction (SSR) technique. Various experimental techniques have been performed on prepared sample. XRD analysis has revealed that prepared nanopowder is in monoclinic phase. The average crystallite size, micro strain and dislocation density evaluated and make an analogy with W-H plot method. SEM micrographs shows that agglomerated stone like structure and EDS spectrum shows elemental compositions of synthesized sample. FTIR spectrum …
Published in Journal of Polymer & Composites · Vol. 12, Issue 4, 2024 · pp. 95–110 Read article
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Navigating the Antenna Frontier for Emerging IoT Technologies
Abstract: Internet of Things (IoT) is rapidly transitioning from niche applications to a pervasive, interconnected fabric of intelligent devices, demanding unprecedented levels of performance, reliability, and miniaturization from its constituent components. At the heart of this revolution lies the antenna, the crucial interface between the digital and physical realms. This paper delves into the intricate and evolving landscape of IoT antenna design, specifically addressing the unique challenges and opportunities presented by …
Published in International Journal of VLSI Circuit Design & Technology · Vol. 3, Issue 2, 2025 · pp. 1–10 Read article
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Dielectric Polymer Based Tunable Bandpass Filter for RF MEMS Applications
Abstract: In this paper, we report on the design, modeling, and analysis of a tunable bandpass filter implemented in a coplanar waveguide (CPW) configuration, where a distributed MEMS transmission line (DMTL) is integrated with dielectric polymer layers to achieve dynamic frequency and bandwidth reconfigurability. The proposed filter architecture leverages the tunable dielectric response of polymer films, enabling precise control of the center frequency and passband width under applied electrostatic bias. Comprehensive …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 1449–1470 Read article
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Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries
Abstract: Density Functional Theory (DFT) is very useful method to study the geometrical, electronic, and other important properties of molecules. Parameters and required data of Poly(vinylidene fluoride-co- hexachloropropylene) (PVDF-HFP), lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and polymer electrolyte (PVDF-HFP + LiTFSI) are calculated with the B3LYP functional and 6-31+G(d,p) and 6- 31++G(d,p) basis sets using Gaussian03. The optimized geometry, total energy, ionization potential, electron affinity, energy gap, and electronegativity were calculated. In result, the …
Published in Journal of Nanoscience, NanoEngineering & Applications Read article
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A Comparative Study on Formaldehyde Detection Capabilities in Pristine Graphene and Ag-doped Graphene Sheet
Abstract: The present work concerns a detailed investigation of the enhanced formaldehyde (also known as methanal) detection by decorating the pristine (or bare) graphene nanosheet with silver (Ag) nano-particle (or foreign Ag atom). The bare graphene sheet was exposed to the formaldehyde vapor forming the formaldehyde-adsorbed pristine graphene sheet (taken as Case-I), and whose results were studied and compared with the outcomes obtained from the formaldehyde-adsorbed Ag-decorated graphene sheet (taken as …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 801–809 Read article
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Physics of Semiconductors and Electronic Circuits
Abstract: This study talks about the basic ideas behind semiconductor physics and how important they are for making and running modern electronic circuits. It starts with a look at intrinsic and extrinsic semiconductors, going into how charge carriers move, energy band theory, and how doping affects how well the electricity flows. Next, the conversation turns to semiconductor devices like diodes, bipolar junction transistors (BJTs), and field-effect transistors (FETs). The focus is …
Published in Journal of Semiconductor Devices and Circuits · Vol. 12, Issue 2, 2025 · pp. 9–17 Read article