Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials

El-Shazly, A.H.; Zoromba, M. Sh.; El‐Gammal, O.A.; El–Dossoki, Farid I.

doi:10.1007/s11224-019-1289-3

Cited by 44 publications

(6 citation statements)

References 51 publications

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“…5. These bandgaps values fall within the reported bandgap range (3.38-4.15 eV) for ITO thin films and within acceptable bandgap range for optoelectronic applications [7,9,18,[37][38][39]. The bandgap related to the exposed RTA sample widens relative to the un-annealed sample.…”

Section: Optical Propertiessupporting

confidence: 82%

Properties of ITO thin films rapid thermally annealed in different exposures of nitrogen gas

Ollotu¹,

Nyarige

Mlyuka

et al. 2020

J Mater Sci: Mater Electron

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Indium tin oxide (ITO) thin films were rapid thermal annealed (RTA) for 5 min at a temperature of 550 °C in different exposures of nitrogen gas. Effects of these exposures on the structural, morphological, electrical, and optical properties of these films were investigated using X-ray diffraction, atomic force microscopy and field emission-scanning electron microscopy, four-point probe and hall effect measurements, and ultraviolet-visible-near-infrared (UV-VIS-NIR) spectrophotometer, respectively. The un-exposed RTA ITO films maintained (400) plane preferential orientation similar to the un-annealed sample. However, this plane preferential orientation was reduced relative to (222) plane for exposed RTA sample. The grains and surface roughness parameters were reduced for exposed and enhanced for un-exposed RTA samples as compared to the un-annealed sample. Relatively higher electrical conductivity, average solar transmittance, and bandgap values were observed for ITO films annealed while exposed to nitrogen gas. The exposed RTA ITO films showed sheet resistance of 7.91 Ω sq −1 , average solar transmittance of 83%, and bandgap of 3.93 eV. Findings from this study suggest that RTA exposure have the potential to control ITO thin films properties, hence, extending its potential applications.

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Section: Optical Propertiessupporting

confidence: 82%

Properties of ITO thin films rapid thermally annealed in different exposures of nitrogen gas

Ollotu¹,

Nyarige

Mlyuka

et al. 2020

J Mater Sci: Mater Electron

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“…The working electrode (graphite electrode) was coated with PANI/MnO 2 nanocomposites. 38,39 From the CV graph, it is clearly seen that the oxidation as well as reduction peaks are absent. This implies that, the non-faradic process is going on between the electrodes of the supercapacitor.…”

Section: A D 2303 4 α = [ ]mentioning

confidence: 99%

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Rather¹,

Farooq²,

Ahmad³

2023

ECS J. Solid State Sci. Technol.

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Polyaniline/Manganese dioxide (PANI/MnO2) nanocomposite has been successfully prepared by in situ polymerization method. The X-ray Diffraction (XRD) data confirm the formation of PANI/MnO2 nanocomposites. Fourier Transform Infrared (FT-IR) spectroscopy confirms the vibrationsdominant by metal oxide and polymer in the complex format. The Scanning Electron Microscope (SEM) shows that these nanocomposites exhibits nano rods like morphologies. The optical properties were studied by UV–visible Spectroscopy and the optical band gaps were estimated to be around 1.62 eV. Also this composite follow indirect allowed transition. Cyclic Voltammetry (CV) of this composites were also studied, and from this data the specific capacitance (Cp), energy density (Ed), power density (Pd) and charge retention were also calculated. Additionally, from CV data, the energy levels such as the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were also determined. A supercapacitor of this understudy material was designed and it’s charging and discharging under different conditions (like under the exposure of different wavelengths of light and various intensities of static magnetic fields)were also studied and explained. The preliminary designed supercapacitor shows good charge retention capacity. The specific capacitance of this capacitor remainsaround 463 Fg−1 at 200 cycles. Besides this, a planner diode of this composite was also fabricated and this diode was tested for current-voltage (IV) characteristics under various conditions like under exposure to photons of various wavelengths and in presence of different static magnetic fields.The various parameters related with this diode were analyzed and studied. The dielectric studies of this material were studied. The current materials could be explored as a good candidate for modern energy storage and optoelectronics applications.

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“…The DNP base file of version 3.5 was put into use 35 . The RPBE function 36 was based on the generalized gradient approximation (GGA) optimal exchange function exchange-correlation function 37 , which considered the exchange of electrons and related effects 38 .…”

Section: Dft Calculationsmentioning

confidence: 99%

Exploring the Formation Mechanism of Coamorphous Andrographolide-Oxymatrine Based on Molecular Dynamics and Spectroscopy

Fang

Huang

et al. 2022

Journal of Pharmaceutical Sciences

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Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials

Cited by 44 publications

References 51 publications

Properties of ITO thin films rapid thermally annealed in different exposures of nitrogen gas

Properties of ITO thin films rapid thermally annealed in different exposures of nitrogen gas

Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Exploring the Formation Mechanism of Coamorphous Andrographolide-Oxymatrine Based on Molecular Dynamics and Spectroscopy

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Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials

Cited by 44 publications

References 51 publications

Properties of ITO thin films rapid thermally annealed in different exposures of nitrogen gas

Properties of ITO thin films rapid thermally annealed in different exposures of nitrogen gas

Performance of a PANI/MnO2 Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation

Exploring the Formation Mechanism of Coamorphous Andrographolide-Oxymatrine Based on Molecular Dynamics and Spectroscopy

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Performance of a PANI/MnO₂ Nanocomposite-Based Supercapacitor/Diode Under DC Magnetic Field and Visible and Ultraviolet Photon Irradiation