Browsing by Keywords "DFT"
Now showing items 1-16 of 16
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Approximate computation of DFT without performing any multiplications: application to radar signal processing
(IEEE, 2014)In many radar problems it is not necessary to compute the ambiguity function in a perfect manner. In this article a new multiplication free algorithm for approximate computation of the ambiguity function is introduced. All ... -
Characterization of two-dimensional Ga1−xAlxN ordered alloys with varying chemical composition
(Elsevier, 2019)Similar to bulk semiconductors, alloying suggests a promising strategy to tailor the fundamental properties oftwo-dimensional (2D) systems with constituent composition. In that sense, detailed understanding of atomicstructure ... -
Cubane cluster surface for pyrimidine nucleobases relaxation: DFT approach
(Danishgah-i Azad-i IslamiIslamic Azad University, 2020-12-27)Density functional theory (DFT) approach was employed to investigate relaxation processes of each of pyrimidine nucleobases (NBs); cytosine (C), thymine (T) and uracil (U), at the Cubane Cluster Surface (CCS). The main ... -
Does the donor-acceptor concept work for designing synthetic metals? III. theoretical investigation of copolymers between quinoid acceptors and aromatic donors
(2006)Homopolymers of quinoxaline (QX), benzothiadiazole (BT), benzobisthiadiazole (BBT), thienopyrazine (TP), thienothiadiazole (TT), and thienopyrazinothiadiazole (TTP) and copolymers of these acceptors with thiophene (TH) and ... -
Electronic properties of graphene nanoribbons doped with zinc, cadmium, mercury atoms
(Elsevier B.V., 2018)The effect of substitutional impurities as Zinc (Zn), Cadmium (Cd) and Mercury (Hg) on electronic properties of graphene nanoribbons (GNRs) was investigated by using Density Functional Theory (DFT). A substantial change ... -
Electronic properties of Li-doped zigzag graphene nanoribbons
(Elsevier B.V., 2016)Zigzag graphene nanoribbons (ZGNRs) are known to exhibit metallic behavior. Depending on structural properties such as edge status, doping and width of nanoribbons, the electronic properties of these structures may vary. ... -
Electronic properties of zigzag ZnO nanoribbons with hydrogen and magnesium passivations
(Elsevier, 2018)In this study, the electronic properties of ZnO nanoribbons with zigzag edges (ZZnONr) have been investigated with Density Functional Theory (DFT). After a geometric optimization, the electronic band structures, the density ... -
Electronic structure of β-Si3N4 crystals with substitutional icosagen group impurities
(National Institute of Optoelectronics, 2017)The β-Si3N4 crystals are widely used in industrial and electronics areas. Therefore, β-Si3N4 has drawn the attention of researchers for many years. In this study, effects of icosagen group impurity atoms in the IIIA group ... -
A first principles investigation of the effect of aluminum, gallium and indium impurities on optical properties of β-Si3N4 structure
(Elsevier GmbH, 2017)In this study, effects of some impurity atoms included in IIIA group such as Al, Ga, and In on the optical properties of the β-Si3N4 structure have been discussed. The calculations were made using Density Functional Theory ... -
First-principles investigation of functionalization of graphene
(Bilkent University, 2013)The graphene sheet is a single-atom thick novel material and attracts great interest due to its unique features. However, it is a metallic material with no bandgap, which makes it difficult to integrate in electronic ... -
Investigation of new polymorphs of borophene and their functionalization
(Bilkent University, 2017-12)The realization of buckled monolayer sheets of boron (i.e., borophene) and its other polymorphs has attracted signi cant interest in the eld of two-dimensional systems. Motivated by their chameleonic behavior we analyzed ... -
Investigation of new two-dimensional materials derived from stanene
(Elsevier, 2017-09)In this study, we have explored new structures which are derived from stanene. In these new proposed structures, half of the Sn atoms, every other Sn atom in two-dimensional (2D) buckled hexagonal stanene structure, are ... -
Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach
(Sami Publishing Company, 2021-03)Density functional theory (DFT) calculations were performed to investigate a nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer. To this aim, an oxidized model of C20 fullerene (OC) was chosen ... -
Novel honeycomb nanostructures for energy storage and nanoscale device design
(Bilkent University, 2015-06)This thesis presents a variety of new two dimensional honeycomb-like structures and heterostructures; the main objective being to determine their fundamental electronic, magnetic, mechanical and optical properties for ... -
Stability of two dimensional (2D) structures based on GaAs
(Bilkent University, 2015-08)Graphene is a two dimensional material isolated for the first time in 2004. After this, two dimensional materials has become an appealing research area for the scientists because of their exotic properties. In search ... -
Thickness dependence of solar cell efficiency in transition metal dichalcogenides MX2 (M: Mo, W; X: S, Se, Te)
(Elsevier, 2020)Bulk transition metal dichalcogenides are indirect gap semiconductors with optical gaps in the range of 0.7–1.6 eV, which makes them suitable for solar cell applications. In this work, we study the electronic structure, ...
