DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity
It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …
energies directly, and the band gap of a semiconductor is typically underestimated by local …
Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach
In the present manuscript a brief discussion about the new generation of plastic or polymer
also called materials of 21st century was conducted. A comparative study of the structural …
also called materials of 21st century was conducted. A comparative study of the structural …
Molecular design and synthesis of acetohydrazonoyl cyanide structures as efficient dye-sensitized solar cells with enhancement of the performance of the standard N …
Four novel acetohydrazonoyl cyanide compounds (5–8) with a triphenylamine moiety as an
electron donor for use in dye-sensitized solar cells (DSSCs) have been designed and …
electron donor for use in dye-sensitized solar cells (DSSCs) have been designed and …
[HTML][HTML] Zea mays bracts extract as an eco-friendly corrosion inhibitor for steel in HCl pickling solution: Experimental and simulation studies
J Zhu, B Lin, T Duan, H Lin, G Zhang, X Zhou… - Arabian Journal of …, 2024 - Elsevier
Active phytochemicals with unique electron structures can adsorb on metal surfaces and
effectively mitigate metal corrosion. Recently, plant extracts have garnered significant …
effectively mitigate metal corrosion. Recently, plant extracts have garnered significant …
Tailoring the design, structure and spectroscopic characteristics of SiC/CuO doped transparent polymer for photonics and quantum nanoelectronics fields
NAH Al-Aaraji, A Hashim, HM Abduljalil… - Optical and Quantum …, 2023 - Springer
In present work, the nanostructures of silicon carbide (SiC) and copper oxide (CuO) doped
transparent polymer (PVA) were designed to employ in various nanosemiconductors and …
transparent polymer (PVA) were designed to employ in various nanosemiconductors and …
Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study
Fullerene free organic chromophores are widely utilized to improve the efficacy of
photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) …
photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) …
Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn (II) complex
A novel Zn (II) complex of 6-ClpicH and picH was synthesized and its structure was
determined by XRD technique. The detailed experimental optical susceptibility and band …
determined by XRD technique. The detailed experimental optical susceptibility and band …
3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations
In this study, we have performed a thorough examination of density functional theory (DFT)
and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3 …
and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3 …
Facile fabrication of novel nanostructured Au@ PbI2 thin films and their structure, optical and NLO studies for higher order nonlinear applications
Herein, a facile fabrication of gold (Au) doped lead iodide (PbI 2)(Au@ PbI 2) thin films have
been achieved via spin-coating process from the microwave-synthesized Au@ PbI 2 …
been achieved via spin-coating process from the microwave-synthesized Au@ PbI 2 …
Density functional theory study on zigzag and armchair nanotubes of َAlP for potential K-ion battery application
Abstract The B3LYP-gCP-D3/6-31G* model was employed to explore the potential use of
armchair AlP nanotube (A-AlPNT) and zigzag Z-AlPNT as anode materials for use in K-ion …
armchair AlP nanotube (A-AlPNT) and zigzag Z-AlPNT as anode materials for use in K-ion …