Master Degree / Yüksek Lisans Tezleri
Permanent URI for this collectionhttps://hdl.handle.net/11147/3008
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Master Thesis A Computational Study of Excitation Dynamics on Semiconductor Surfaces(Izmir Institute of Technology, 2019) Kaya, Birnur; Sevinçli, Haldun; Özçelik, SerdarRecent experimental studies have shown that collodial quantum dots can be produced in large quantities and their optical properties can be tailored by controlling their composition, size and surface characteristics. Motivated by these studies, this thesis is devoted to the investigation of excitation dynamics on semiconductor surfaces, which are passivated with organic molecules. First, constructing a simplified model, excitation dynamics is investigated by computing time dependent occupations of frontier molecular orbitals for various scenarios regarding the values for the energy gap between the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO), as well as the coupling strengths. Second, the model is enhanced to address realistic systems. Passivation of ZnS surface with oleic acid (OA) is modeled using density functional theory based tight binding (DFTB) simulations. Extracting the Hamiltonian and overlap matrices, excitation dynamics is studied for Zn rich and S rich surfaces and different coverage ratios of surfaces. The excitation dynamics is compared and contrasted against the simplified model. Characteristic features are identified and typical decay rates are calculated for various molecular configurations. In addition to these, X-Ray diffraction spectra of quaternary ZnCdSSe nanoalloys have been investigated.Master Thesis Electronic, Vibtational and Transport Properties of Quasi-One Dimensional Transition Metal Dichalcogenide Structures(Izmir Institute of Technology, 2019) Ünsal, Elif; Sevinçli, Haldun; Senger, Ramazan TuğrulThermoelectric materials have attracted great attention due to their ability to convert heat to electrical energy. As the application area of nanoscience expands, nanostructuring becomes a promising approach for enhancing thermoelectric properties. In this thesis, thermoelectric enhancement of the T-phase HfSe2 structures is studied via nanostructuring. Density functional theory (DFT) based electronic and vibrational spectra of two-dimensional (2D) and quasi-one dimensional T-phase HfSe2 structures are investigated and their ballistic thermoelectric transport properties are examined within the Landauer formalism. For the first time, it was reported that the nanoribbons of the Tphase HfSe2 are dynamically stable and semiconducting materials. They have promising thermoelectric properties. We reported the enhancement of the p-type ZT parameter of T-phase HfSe2 at both low and high temperatures. Moreover, the width dependency of the thermoelectric properties of the nanoribbons are studied.Master Thesis Effects of Manganese Promotion on Reactants and Intermediates of Fischer Tropsch Synthesis on a Model Cobalt Surface-A Density Functional Theory Investigation(Izmir Institute of Technology, 2019) Gençoğlu, Merve; Kızılkaya, Ali Can; Sevinçli, HaldunThe effects of manganese promotion on the adsorbates and specific elementary reactions of Fischer-Tropsch Synthesis (FTS) was investigated using periodic Density-Functional Theory (DFT) calculations on a close packed cobalt surface, Co(111). In particular the effects of MnO promotion on the adsorbates of CO, HCO, CH, CH2, C2H2, OH, H2O, C, O and on the reactions of direct CO dissociation, H-assisted CO dissociation and carbon hydrogenation were studied for MnO coverages of 0.25 ML and 0.11 ML. Mn was modeled in the chemical form of MnO. MnO was modeled as a singular monomer on the Co(111) surface, based on the findings from experimental studies. The results indicate that MnO promotion increases the adsorption energies of all adsorbates, except H and C2H2. In particular, CO and H2O adsorption energies increase significantly, which indicate that the selectivity increases to long chain hydrocarbons is mainly due to an increased surface coverage of CO with respect to H. The results also indicate that the relative effect of MnO on adsorption energies are strongly dependent on MnO coverage. MnO promotion is found to decrease the activation barriers for HCO and CH formation, while increasing the activation barriers for direct CO dissociation and HCO dissociation. The results point out that MnO does not promote the direct dissociation of CO and the activity increase due to Mn promotion is most probably due to a H or OH assisted CO dissociation pathway or another rate limiting step.Master Thesis Investigation of Anharmonic Effects in Phonon Transport(Izmir Institute of Technology, 2018) Çınar, Mustafa Neşet; Sevinçli, Haldun; Çakır, ÖzgürPhonons are quantum mechanical particles corresponding to ionic vibrations. They are similar to electrons in a way that they interact with other particles and defects, and they are responsible for thermal conduction in insulators like electrons are responsible for electrical conduction in conductors. Most of the physical properties due to ionic vibrations can be determined by using harmonic approximation which consider phonons as independent quantum mechanical harmonic oscillators having quadratic potentials depending on the displacements of atoms in their equilbirium positions. However, there are some physical processes such as finite thermal conductivity and thermal expansion which cannot be explained with only harmonic phonons. To investigate these physical processes anharmonicity needs to be taken into account. Anharmonicity is related to the higher order terms in the interatomic potential and corresponds to phonon-phonon interactions. The strength of these interactions depends on the temperature which is related to the available thermal energy, or, the number of phonons given by the Bose-Einstein distribution. In this thesis, the effects of anharmonicity on quantum thermal transport are studied in nanoscale systems by using Green functions. Non-Equilibrium Green Functions (NEGF) method is a perturbative approach to study transport properties of both electronic and phononic systems. Anharmonic terms in interatomic potential are incorporated into NEGF method in the form of a self-energy which can be computed self-consistently. This approach provides high accuracy with high computational cost. As an alternative, mean field technique is computationally more feasible which allows to do calculations for larger systems. In this study, we investigate anharmonic transport properties of one-dimensional chains using NEGF method. Our calculations involve self-energies of third and fourth order anharmonic terms. In addition, mean field calculation for fourth order anharmonicity is performed for comparison.Master Thesis Quantum transport in nanostructured materials(Izmir Institute of Technology, 2017) Kurt, Gizem; Sevinçli, Haldun; Çakır, ÖzgürDue to the advances in the measurement and fabrication techniques at the nanoscale it is now possible to measure thermal transport across single molecule junctions[1], which makes it possible to consider nano-scale thermal devices. One of the building blocks for such thermal devices should be thermal switches. The aim of this study is to design a thermal switch, which is based on a single molecule junction and photoisomerism. We propose reversible photoisomerism as a key ingredient to build reversible thermal switches based on single molecule junctions. In this thesis, the thermal conductances of molecular junctions built by azobenzene and its derivatives are computed using density functional theory based tight binding method combined with atomistic Green’s functions. These molecules show photoisomeric behaviour by switching their three-dimensional structure when exposed to radiation. We investigate the effects of different linker groups as well as the details of the reservoirs. Carbon nanotubes are used as reservoirs, while generic reservoirs are also investigated to illuminate the effects of the reservoir details. We show that thermal conductance can be altered by switching the molecule from trans to cis configuration. The effect is robust under the change of the linkers that bind the molecules to the reservoirs and under the change of the particular molecular species.Master Thesis Developing Epitaxial Graphene Electrodes for Silicon Carbide Based Optoelectronic Devices(Izmir Institute of Technology, 2015) Kuşdemir, Erdi; Çelebi, Cem; Sevinçli, HaldunIn this thesis work, I studied the fabrication and characterization of graphene-semiconductor-graphene ultraviolet photodetector based on the rectifying character of Schottky junction at the interface between epitaxial graphene and silicon carbide semiconductor. As-grown single layer epitaxial graphene is interdigitated as transparent conductive electrode to probe photo-generated charge carriers in a semi-insulating 4H-silicon carbide substrate. The fabricated device exhibits the typical current-voltage characteristics of a conventional metal-semiconductor-metal type photodetector with low leakage current. Time-resolved photocurrent measurements suggest an excellent photocurrent reversibility and high response speed of the device. The measurements performed for different illumination wavelengths showed that the sample reveals higher responsivity values when it is exposed to the light with 254 nm wavelength. The obtained results imply that epitaxial graphene can be used readily as transparent conductive electrode for SiC based optoelectronic device applications. Finally, in the last chapter, I discuss how the photoresponsivity of the graphene-semiconductor-graphene photodetector can be enhanced by CdTe/CdS quantum dots. The drop casted CdTe/CdS quantum dots have been shown to increase the photoconductivity of the device. The thickness of the quantum dots is found to effect the enhancement factor of the photoresponsivity of the device.