[HTML][HTML] Enhancement the electronic and optical properties of the graphene nanoflakes in the present S impurities

AM Khudhair, MH Mohammed, FN Ajeel… - Chemical Physics …, 2023 - Elsevier
Electronic and optical properties of the graphene nanoflakes (GNFs) are investigated with
and without various concentrations of S impurities in different locations via a time-dependent …

Anticancer drugs delivery and adsorption computations in pure and Stone–Wales defect armchair graphene nanoribbons

AM Khudhair, A Ben Ahmed - Optical and Quantum Electronics, 2023 - Springer
In this study, armchair graphene nanoribbons (AGNRs) and AGNRs Stone–Wales defects-
based delivery nanomaterials were developed via QuantumATK and used to deliver four …

A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries

LA De Souza, GM de Castro, LF Marques… - Journal of Molecular …, 2021 - Elsevier
We present a detailed study of the Li+ ion adsorption on two different hydrogenated carbon
nanostructures, namely as pristine graphene (PG) and topologic Stone-Wales defective …

Utilizing circumcoronene and BN circumcoronene for the delivery and adsorption of the anticancer drug floxuridine

AM Khudhair, AB Ahmed - Computational and Theoretical Chemistry, 2023 - Elsevier
Materials based on graphene have been increasingly exploited as drug delivery methods in
biomedicine. In this work, Circumcoronene (CC) and Boron Nitride Circumcoronene (BNCC) …

Tuning the band gap in graphene nanoflakes via various impurities

TA Omeer, MH Mohammed - Nano-Structures & Nano-Objects, 2023 - Elsevier
The electronic properties of GNFs are controlled by utilizing different impurities, such as
boron, nitrogen and oxygen. The differences in the electronic properties of the pristine GNFs …

Engineering and design of simple models from dye-sensitive of solar cells and photovoltaic cells applications: Theoretical study

AM Khudhair, FN Ajeel, MH Mohammed - Chemical Physics Letters, 2018 - Elsevier
In this study, the optimization geometric and optoelectronic properties of new structures that
based on quater [1, 3, 4] thiadiazole and benzothiophene were calculated by using density …

Up-converting ALD/MLD thin films with Yb3+, Er3+ in amorphous organic framework

M Tuomisto, Z Giedraityte, L Mai, A Devi, V Boiko… - Journal of …, 2019 - Elsevier
Near-infrared to green and red up-conversion is reported for a new type of hybrid (Yb, Er)-IR-
806 films prepared using the atomic/molecular layer deposition (ALD/MLD) thin-film …

[HTML][HTML] Enhancement the electronic and optical properties of the T-Graphene nanosheet in the present various impurities: DFT study

TA Omeer, MH Mohammed, BA Jarullah… - Chemical Physics …, 2023 - Elsevier
The electronic properties of the T-Greaphene nanosheet (T-GNS) are developed by using
different concentrations of the Al and Si impurities. The results demonstrated the electronic …

Optical response of sila-fulleranes in interaction with glycoproteins for environmental monitoring

M Qasemnazhand, F Khoeini, F Marsusi - Frontiers in Physics, 2021 - frontiersin.org
In this paper, we introduce new features of silicon in fullerane structures. Silicon, when
placed in a fullerane structure, increases its electron affinity and electrophilicity index …