Perspective of Clean Energy-saving by Semiconducting Quantum Dot Nanomaterials through Photoelectric and Density of States Analysis

Journal of Fluorescence, Год журнала: 2025, Номер unknown

Опубликована: Фев. 20, 2025

With the pressure for renewable energy resources and enchantingly digitalized current lifestyle, need batteries will augment. Therefore, in this article, it has been evaluated promising alternative alkali metals of sodium-ion potassium-ion, batteries. The hypothesis hydrogen adsorption phenomenon was confirmed by density distributions charge differences (CDD), total state (TDOS), electron localization function (ELF) Li[GeO-SiO], Na[GeO-SiO] or K[GeO-SiO] heterostructures that have revealed an efficient transfer owing to internal electric field. Regardless configurations H2 molecules, region variation is mainly concentrated between molecule layers atoms. maximum TDOS with several peaks around -0.35, -0.45, -0.6 -0.75 a.u. ≈ 23 -0.35 revealed. As advantages lithium, sodium potassium over Si/Ge possess its higher hole motion, allowing instruments operate at frequencies than instruments. K[GeO-SiO]-2H2 Na[GeO-SiO]-2H2 band gap 0.9230 0.8963 eV, respectively can be more grabbing. findings suggest proposed offer appropriate edge positions saving Furthermore, calculations non-magnetic dopants induce stable half-metallic ferromagnetic ground Li/Na/K. In particular, same levels doping, K/Na-doped [GeO-SiO] heterostructure framework exhibited strongest binding.

Язык: Английский

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Design of High-Efficiency Solar Cell Sensitizers from Novel 2d Materials, Graphene, Silicon Carbide, and Boron Nitride: Dft-Based Insights

Опубликована: Янв. 1, 2025

Язык: Английский

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Sulfonated reduced graphene oxide-doped polypyrrole film prepared by in situ electropolymerization and coating in fabrication of ammonia gas sensor for exhaled breath analysis of patients with kidney failure

Microchimica Acta, Год журнала: 2025, Номер 192(4)

Опубликована: Март 11, 2025

Язык: Английский

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Computational investigation of Electronic Band structure , Heterostructuring, Surface and interspatial interactions of Boron, Carbon, Nitrogen based 2D nanomaterials and the prediction of their suitability for hydrogen storage applications

Research Square (Research Square), Год журнала: 2025, Номер unknown

Опубликована: Март 28, 2025

Computationally two-dimensional layers of boron (B), carbon (C), and nitrogen (N), referred to as borophene, graphene, nitrogene respectively, can form stable monolayers van der Waals heterostructures without requiring close lattice matching, provided the atomic species are adjacent in periodic table. The graphene with h-BN layer designed. graphene/borophene graphene/nitrogene behave like a surface doped system. Understanding disorder these two dimensional systems, may be helpful for device fabrication. graphene-hBN heterostructure is quite interesting have more important applications compared other heterostructures. With improved features, current 2D presents special chance create novel materials distinct characteristics foundation developing new functional materials. heterostructure's geometrical forms energy atoms molecules varied bonds submerged forces precisely predicted. Stability synergistic effects created by good interaction between multilayers, which raises gravimetric capacity adsorption H₂ molecules. functionalized different number MgH₂ then hydrogenated arrive at balance binding wt%. study's findings help build optimise high-capacity, effective hydrogen storage, advancing development sustainable clean solutions.

Язык: Английский

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Computational study of carboplatin interaction with PEG-functionalized C60 fullerene as a drug carrier using DFT and molecular dynamics simulations

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Апрель 21, 2025

In this research, the interaction of carboplatin with polyethylene glycol (PEG) functionalized iron-encapsulated fullerene (Fe@C60) molecule was investigated using Density Functional Theory (DFT) and molecular dynamics simulations (MD). Our results indicate that inclusion PEG enhances stability Fe@C60 molecule, leading to a shift in formation energy structures from approximately - 3.4 4.77 eV/atom correlation quantity surface glycols. Additionally, electric dipole moment structure increases following modification molecules, fostering more efficient carboplatin. The optical absorption spectrum reveals several peaks within 200-600 nm range for Fe@C60:PEG. Particularly noteworthy is impact on properties structure, providing valuable insights into assessment drug adsorption behavior. Furthermore, computations demonstrate complexes formed between exhibit stability, physical energies falling conducive loading release Detailed analyses, including IR frequencies simulations, provide further structural dynamic complex system, shedding light its potential applications delivery related fields.

Язык: Английский

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Defect and solvent engineering of optoelectronic response in 2D materials: A DFT study on graphene, silicon carbide, and boron nitride for solar cell sensitizers

Results in Physics, Год журнала: 2025, Номер unknown, С. 108319 - 108319

Опубликована: Июнь 1, 2025

Язык: Английский

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Improved light harvesting with graphene/boron nitride nano-heteroislands: a high-efficiency photosensitizer design

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Дек. 17, 2024

Язык: Английский

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Atomic insights of structural, electronic properties of B, N, P, S, Si-doped fullerenes and lithium ion migration with DFT-D method

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(12)

Опубликована: Ноя. 30, 2024

Язык: Английский

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