Browsing by Author "Çakır, D."
Now showing items 1-12 of 12
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Ab initio study of neutral ( TiO2 ) n clusters and their interactions with water and transition metal atoms
Çakır, D.; Gülseren, O. (IOP Publishing, 2012-07-04)We have systematically investigated the growth behavior and stability of small stoichiometric (TiO2)n (n = 1–10) clusters as well as their structural, electronic and magnetic properties by using the first-principles plane ... -
Adsorption of Pt and Bimetallic Pt-Au clusters on the partially reduced rutile (110) TiO2 surface: a first-principles study
Çakır, D.; Gülseren, O. (American Chemical Society, 2012)An extensive study of the adsorption of small Ptn (n = 1−8) and bimetallic Pt2Aum (m = 1−5) clusters on the partially reduced rutile (110) TiO2 surface has been nperformed via total energy pseudopotential calculations based ... -
Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications
Demiroğlu, İ.; Peeters, F. M.; Gülseren, Oğuz; Çakır, D.; Sevik, C. (American Chemical Society, 2019)The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)2, Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali ... -
A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals
Kocabaş, T.; Çakır, D.; Gülseren, Oğuz; Ay, F.; Kosku-Perkgöz, N.; Sevik, C. (Royal Society of Chemistry, 2018)The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power ... -
Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2 (001) for dye-sensitized solar cell applications
Çakır, D.; Gülseren, O.; Mete, E.; Ellialtıoǧlu, Ş. (American Physical Society, 2009)Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide PDI-based dye compounds BrPDI, BrGly, and BrAsp with both ... -
Effect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires
Çakır, D.; Gülseren, O. (American Physical Society, 2011)In this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H 2, and O 2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave ... -
First-principles study of thin TiOx and bulklike rutile nanowires
Çakır, D.; Gülseren, O. (American Physical Society, 2009)We have systematically investigated structural, electronic and magnetic properties of very thin TiOx (x=1,2) nanowires as well as bulklike (110) rutile nanowires by using the first-principles plane-wave pseudopotential ... -
Half-metallic silicon nanowires: First-principles calculations
Durgun, Engin; Çakır, D.; Akman, N.; Çıracı, Salim (American Physical Society, 2007)From first-principles calculations, we predict that specific transition metal (TM) atom-adsorbed silicon nanowires have a half-metallic ground state. They are insulators for one spin direction, but show metallic properties ... -
On the structural and electronic properties of Ir-silicide nanowires on Si(001) surface
Fatima; Oguz I. C.; Çakır, D.; Hossain, S.; Mohottige, R.; Gulseren, O.; Oncel, N. (American Institute of Physics Inc., 2016)Iridium (Ir) modified Silicon (Si) (001) surface is studied with Scanning Tunneling Microscopy/Spectroscopy (STM/STS) and Density Functional Theory (DFT). A model for Ir-silicide nanowires based on STM images and ab-initio ... -
Peculiar piezoelectric properties of soft two-dimensional materials
Sevik, C.; Çakır, D.; Gülseren, O.; Peeters, F. M. (American Chemical Society, 2016-06)Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first-principles ... -
Realization of a p-n junction in a single layer boron-phosphide
Çakır, D.; Kecik, D.; Sahin, H.; Durgun, Engin; Peeters, F. M. (Royal Society of Chemistry, 2015)Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on ... -
Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: lattice thermal conductivity as an application
Mobaraki, Arash; Sevik, C.; Yapıcıoğlu, H.; Çakır, D.; Gülseren, Oğuz (American Physical Society, 2019)Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalcogenides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous ...