Yazar "Çakır, Deniz" için listeleme
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Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules
Siriwardane, Edirisuriya M. D.; Demiroğlu, İlker; Sevik, Cem; Çakır, Deniz (American Chemical Society, 2019)Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, ... -
Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications
Kocabaş, Tugbey; Özden, Ayberk; Demiroğlu, İlker; Çakır, Deniz; Sevik, Cem (American Chemical Society, 2018)Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising ... -
A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals
Kocabaş, Tugbey; Çakır, Deniz; Gülseren, Oğuz; Ay, Feridun; Perkgöz, Nihan Kosku; Sevik, Cem (Royal Soc 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 ... -
Electronic and mechanical properties of stiff rhenium carbide monolayers: A first-principles investigation
Siriwardane, Edirisuriya M. D.; Karki, Pragalv; Sevik, Cem; Çakır, Deniz (Elsevier Science BV, 2018)In this study, we predicted two new stable metallic Re-C based monolayer structures with a rectangular (r-ReC2) and a hexagonal (h-Re2C) crystal symmetry using first-principle calculations based on density functional theory. ... -
Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers
Çakır, Deniz; Sevik, Cem; Peeters, Francois M. (Royal Soc Chemistry, 2014)Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a ... -
Gate induced monolayer behavior in twisted bilayer black phosphorus
Sevik, Cem; Wallbank, John R.; Gülseren, Oğuz; Peeters, Francois M.; Çakır, Deniz (IOP Publishing LTD, 2017)Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the ... -
In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions
Aierken, Yierpan; Sevik, Cem; Gülseren, Oğuz; Peeters, Francois M.; Çakır, Deniz (IOP Publishing LTD, 2018)There is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the ... -
The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers
Sarıkurt, Sevil; Çakır, Deniz; Keceli, Murat; Sevik, Cem (Royal Soc Chemistry, 2018)The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending ... -
Mechanical and thermal properties of h-MX2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers: A comparative study
Çakır, Deniz; Peeters, Francois M.; Sevik, Cem (Amer Inst Physics, 2014)Using density functional theory, we obtain the mechanical and thermal properties of MX2 monolayers (where M = Cr, Mo, W and X = O, S, Se, Te). The C-centered phonon frequencies (i.e., A(1), A(2)'', E ', and E ''), relative ... -
Mo2C as a high capacity anode material: a first-principles study
Çakır, Deniz; Sevik, Cem; Gülseren, Oğuz; Peeters, Francois M. (Royal Soc Chemistry, 2016)The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. ... -
MXenes/graphene heterostructures for Li battery applications: a first principles study
Aierken, Yierpan; Sevik, Cem; Gülseren, Oğuz; Peeters, Francois M.; Çakır, Deniz (Royal Soc Chemistry, 2018)MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this ... -
Peculiar Piezoelectric Properties of Soft Two-Dimensional Materials
Sevik, Cem; Çakır, Deniz; Gülseren, Oğuz; Peeters, Francois M. (American Chemical Society, 2016)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 ... -
Piezoelectricity in two-dimensional materials: Comparative study between lattice dynamics and ab initio calculations
Michel, K. H.; Çakır, Deniz; Sevik, Cem; Peeters, Francois M. (Amer Physical Soc, 2017)The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using ... -
Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides
Alyörük, M. Menderes; Aierken, Yierpan; Çakır, Deniz; Peeters, Francois M.; Sevik, Cem (American Chemical Society, 2015)Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to ... -
Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus
Çakır, Deniz; Sevik, Cem; Peeters, Francois M. (Amer Physical Soc, 2015)The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the ... -
Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene
Sevik, Cem; Çakır, Deniz (Amer Physical Soc, 2019)Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation ... -
Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach
Aierken, Yierpan; Çakır, Deniz; Sevik, Cem; Peeters, Francois M. (Amer Physical Soc, 2015)Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical ...
