Kurum Yazarı "Sevik, Cem" Makine Mühendisliği Bölümü İçin Listeleme
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Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloys
Soykan, C.; Kart, S. Özdemir; Sevik, Cem; Çağın, Tahir (Elsevier Science Sa, 2014)A series of spin polarized energy calculations based on density functional theory (DFT) have been carried out to investigate the structural, magnetic, electronic and mechanical properties of Ni2FeGa magnetic shape memory ... -
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, ... -
Assessment on lattice thermal properties of two-dimensional honeycomb structures: Graphene, h-BN, h-MoS2, and h-MoSe2
Sevik, Cem (Amer Physical Soc, 2014)The linear thermal expansion coefficients of two-dimensional honeycomb structures graphene, h-BN, h-MoS2, and h-MoSe2 are systematically studied by using first-principles based quasiharmonic approximation. This approach ... -
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. ... -
Electronic, phononic, and thermoelectric properties of graphyne sheets
Sevinçli, Haldun; Sevik, Cem (Amer Inst Physics, 2014)Electron, phonon, and thermoelectric transport properties of a-, b-, c-, and 6,6,12-graphyne sheets are compared and contrasted with those of graphene. a-, b-, and 6,6,12-graphynes, with direction dependent Dirac dispersions, ... -
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 ... -
Equilibrium limit of thermal conduction and boundary scattering in nanostructures
Haskins, Justin B.; Kınacı, Alper; Sevik, Cem; Çağın, Tahir (Amer Inst Physics, 2014)Determining the lattice thermal conductivity (kappa) of nanostructures is especially challenging in that, aside from the phonon-phonon scattering present in large systems, the scattering of phonons from the system boundary ... -
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 ... -
Promising thermoelectric properties of phosphorenes
Sevik, Cem; Sevinçli, Haldun (IOP Publishing LTD, 2016)Electronic, phononic, and thermoelectric transport properties of single layer black-and blue-phosphorene structures are investigated with first-principles based ballistic electron and phonon transport calculations employing ... -
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 ... -
Tailoring Thermal Conductivity of Ge/Si Core-Shell Nanowires
Sarıkurt, Sevil; Sevik, Cem; Kınacı, Alper; Haskins, Justin B.; Çağın, Tahir (Wiley-Blackwell, 2015)Low-dimensional nanostructured materials show large variation in their thermal transport properties. Here, we investigate the influence of core-shell architecture on nanowire ( NW) thermal conductivity using molecular ...