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DFT and TD-DFT studies of new pentacene-based organic molecules as a donor material for bulk-heterojunction solar cells
(Springer, 2020)
The performance of organic cells based on bulk heterojunctions (BHJs) has improved recently, but further improvements are necessary. In this work, we have carried out a thorough examination using density functional theory ...
Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube
(Elsevier B.V., 2020)
Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon ...
Electronic Transport and Non-linear Optical Properties of Hexathiopentacene (HTP) Nanorings: A DFT Study
(Springer, 2020)
The electronic structure and structural and optoelectronic properties of hexathiopentacene (HTP) nanorings have been carried out by density functional theory (DFT) and time-dependent DFT (TD-DFT). Herein, the binding energy ...
3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations
(Springer, 2020)
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 3d-transition metals (Cu, Fe, Mn, Ni, V ...
Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets
(Elsevier Ltd, 2020)
We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-diyne (C90-18n(BN)9nH18; n = 0-5) sheets using the density functional theory (DFT). The aim of this study is to investigate the ...
Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study
(Elsevier B.V., 2020)
In this study, we propose a new type of a BN analogue of two-dimensional (2D) graphdiyne. By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne based on size. Higher binding energies with ...
The electronic structure, transport and structural properties of nitrogen-decorated graphdiyne nanomaterials
(Elsevier Science Sa, 2020)
We focus on a theoretical investigation using the DFT and LC-SCC-DFTB for investigating the structural, optical and reactivity properties and electronic structure of pristine graphdiyne (GDY) and nitrogen (N)-doped hexagonal ...
Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFT
(John Wiley and Sons Inc, 2022)
We have investigated the adsorption of CH4 and CO2 gases on zinc oxide nanoclusters (ZnO NCs) using density functional theory (DFT). It was found that the CH4 tends to be physically adsorbed on the surface of all the ZnO ...
Size‑dependent adsorption performance of ZnO nanoclusters for drug delivery applications
(Springer /Plenum Publishers, 2022)
We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is ...
A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene
(Elsevier B.V., 2022)
We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN-doped C60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned ...
