Browsing by Author "Kurban, Mustafa"
Now showing items 1-20 of 39
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3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations
Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa (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 ... -
Ab initio study of structural and electronic properties of SinC5-nH8 (n=0-5) series: Probing the 2D to 3D structural transition
Muz, Iskender; Kurban, Mustafa (ELSEVIER SCIENCE SA, 2018)In this study, we studied the structural and electronic properties in the SinC5-nH8 (n = 0-5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8 , SiC4H8 , Si2C3H8 , ... -
Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach
Muz, Iskender; Kurban, Mustafa; Sanli, Kazim (ELSEVIER SCIENCE SA, 2018)Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped ... -
Building Machine Learning systems for multi-atoms structures: CH3NH3PbI3 perovskite nanoparticles
Kurban, Hasan; Kurban, Mustafa (Elsevier, 2021)In this study, we built a variety of Machine Learning (ML) systems over 23 different sizes of CH3NH3PbI3 perovskite nanoparticles (NPs) to predict the atoms in the NPs from their geometric locations. Our findings show that ... -
A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives
Kurban, Mustafa; Sertbakan, Tevfik Raci; Gündüz, Bayram (Springer, 2020)In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of ... -
A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters
Muz, Iskender; Kurban, Mustafa (ELSEVIER SCIENCE SA, 2019)Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ... -
A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene
Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa (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 ... -
DFT and TD-DFT studies of new pentacene-based organic molecules as a donor material for bulk-heterojunction solar cells
Muz, İskender; Kurban, Mustafa; Dalkılıç, Mehmet (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 ... -
DFT, DFTB and TD-DFT theoretical investigations of p-conjugated molecules based on thieno[2,3-b] indole for dye-sensitized solar cell applications
El Mouhi, Rahma; Slimi, Ahmed; Fitri, Asmae; Benjelloun, Adil Touimi; ElKhattabi, Souad; Benzakour, Mohammed; Mcharfi, Mohammed; Kurban, Mustafa (Elsevier, 2022)In this study, the electrochemical, photovoltaic and absorption properties of the new designed organic sensitizers dyes: Dye-1, Dye-2, Dye-3 and Dye-4 based on Dye-R, of D-pi-A architecture, before and after binding to the ... -
Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH3 (X = Fe, Co) for hydrogen storage
Candan, Abdullah; Kurban, Mustafa (PERGAMON-ELSEVIER SCIENCE LTD, 2018)Metal-hydrogen systems have been continuously investigated due to the ability of metallic atoms to absorb large amounts of hydrogen. According to this viewpoint, the electronic structure, elastic and phonon properties of ... -
Electronic structure, optical and structural properties of organic 5,5 '-Dibromo-2,2 '-bithiophene
Kurban, Mustafa; Gunduz, Bayram (ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2018)The changes in the electronic, optical and structural properties of the title compound have been investigated using experimental and theoretical techniques. The semi-emprical relations have been proposed for the calculation ... -
Electronic structure, optical and structural properties of Si, Ni, B and N-doped a carbon nanotube: DFT study
Kurban, Mustafa (ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2018)The electronic structure, structural and optical properties of a carbon nanotube (CNT) and silicon (Si), nickel (Ni), boron (B) and nitrogen (N)-doped CNTs have been investigated by density functional theory (DFT) simulations. ... -
The electronic structure, transport and structural properties of nitrogen-decorated graphdiyne nanomaterials
Muz, İskender; Kurban, Mustafa (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 ... -
Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets
Muz, İskender; Kurban, Mustafa (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 ... -
Electronic Transport and Non-linear Optical Properties of Hexathiopentacene (HTP) Nanorings: A DFT Study
Muz, İskender; Kurban, Mustafa (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 ... -
Evaluation of electronic transport and optical response of two-dimensional Fe-doped TiO2 thin films for photodetector applications
Kara, Fatih; Kurban, Mustafa; Coşkun, Burhan (Elsevier GmbH, 2020)We have carried out the structural, electronic and optical properties of Iron (Fe)-doped TiO2 thin films by sol-gel technique. The results reveal that the thin films form in a granular structure where particle-like grains ... -
Experimental and theoretical studies of the structural, electronic and optical properties of BCzVB organic material
Kurban, Mustafa; Gunduz, Bayram; Goktas, Fahrettin (ELSEVIER GMBH, 2019)1,4-Bis[2-(3-N-ethylcarbazoryl)-vinyl]benzene (BCzVB) organic molecule in different solvents have been performed to explore its electronic structure and photophysical properties using solution technique and quantum chemistry ... -
Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene-9-Bisphenol: A DFT Approach
Kotiloglu, Selin Ozkan; Celik, Sibel; Tanis, Emine; Kurban, Mustafa (WILEY-V C H VERLAG GMBH, 2018)Bisphenol A (BPA) is a chemical used in a variety of materials and has adverse effects on endocrine system. The substitutes of BPA have been developed to produce BPA-free plastics. Fluorene-9-bisphenol (BPFL), has ... -
Molecular dynamics study on composition and temperature dependences of mechanical properties of CdTeSe nanowires under uniaxial stretching
Köylüoǧlu, Bilal; Alaei, Sholeh; Kurban, Mustafa (World Scientific Publishing Co. Pte Ltd, 2019)In this study, a molecular dynamics (MD) study has been performed on composition and temperature dependences of mechanical properties of CdTe1-xSex (x = 0.25, 0.50 and 0.75) nanowires with a diameter of 6.93 nm. The ... -
Photonic, spectroscopic properties and electronic structure of PTCDI-C8 organic nanostructure
Gunduz, Bayram; Kurban, Mustafa (ELSEVIER SCIENCE BV, 2018)The changes in the structural, electronic, vibrational and photonic properties of N,N'-Dioctyl-3,4,9,10-perylenedicarboximide (PTCDI-C8) one-dimensional nanostucture have been investigated using experimental and theoretical ...
