Master Degree / Yüksek Lisans Tezleri

Permanent URI for this collectionhttps://hdl.handle.net/11147/3008

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Access type: Open accessSubject: search.filters.subject.Density functional theory

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Now showing 1 - 3 of 3
  • Master Thesis
    First-Principles Investigation of Novel Single-Layers and Heterostructures of Group Iii-Iv Elements
    (01. Izmir Institute of Technology, 2022) Yayak, Yankı Öncü; Yıldız, Ümit Hakan
    Since the discovery of graphene, two-dimensional materials have been the focus of interest in various branches in scientific community. Wide range of ultra-thin materials have been investigated both theoretically and experimentally such as metal chalcogenides, Xenes and h-BN. In addition to this, two-dimensional (2D) van der Waals heterojunctions have become one of the central research topics due to their wide range of possibilities. Since 2D van der Waals heterostructures are combinations of two or more ultra-thin materials with different properties, creating a heterostructure with desired optical, electrical and/or mechanical property is theoretically probable. Motivated by these, this thesis focus on the investigation of structural, vibrational and electronic properties of 2D materials and their heterostructures by means of density functional theory-based first-principle calculations. In chapter 3, single-layer Ge3N4 is shown to be both electronically and dynamically stable. Also, simulated Raman spectrum of single-layer Ge3N4 have characteristic vibrational properties. Another property of single-layer Ge3N4 is that it is a indirect band gap semiconductor and this property is uneffected by external strain. And lastly, the value of band gap varies with the applied external strain. In chapter 4, a dynamically stable single layer structure of AlAs is proposed and four possible stackings of AlAs/InSe heterobilayer were investigated. Electronic band dispersions revealed that all four stackings are direct band gap semiconductors and have type-II alignment. Moreover, simumlated raman spectra revelaed that identification of the 1T and 2H phase can be done with Raman spectroscopy. The band gap can be tuned based on the direction and magnitude of the electric field. Direct to indirect band gap transition as well as heterojunction type changes from type II to type I occurs under negative electric field.
  • Master Thesis
    Synthesis and Nitrogen Doping of Graphene by Chemical Vapor Deposition
    (Izmir Institute of Technology, 2017) Yanılmaz, Alper; Çelebi, Cem; Adem, Umut
    Controllable carrier transport due to charged impurities in the graphene lattice is still lacking. Doping of graphene by foreign atoms leads to modify its band structure and electro chemical properties. Among numerous potential dopants, nitrogen (N2) is considered to be an excellent candidate to form strong valence bonds with carbon atoms, which would provide n or p-doping according to bonding character of charged-impurity atom. Exposure of graphene lattice to nitrogen gas leads to a change in the carrier concentration and opens a bandgap due to symmetry breaking. Furthermore, this seems to be an effective way to customize the properties of graphene and exploit its potential for various applications. This thesis focuses on the growth of graphene by low pressure chemical vapor deposition (LPCVD) and doping it with N2 by using N2 plasma treatment. Here, copper foil was used as the catalytic substrate to grow large area graphene at LPCVD system. The grown graphene was transferred onto SiO2, Au (111) and Sapphire substrates. The effect of different plasma time and power on doping process was investigated while keeping the N2 flow rates constant by using N2 plasma. The nitrogen doped graphene (N-graphene) was characterized via Raman Spectroscopy, X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy/spectroscopy (STM/STS), Kelvin probe force microscopy (KPFM). Raman mapping of N-graphene was also conducted to show the homogeneity of N2 incorporation into graphitic lattice. STM results were theoretically modelled by using density functional theory (DFT). Our results provide the opportunity to produce N-graphene with homogenous and effective doping which would be valuable in electronic and optoelectronic applications.
  • Master Thesis
    A Computational Study on the Structures and Proton Affinities of B3+ Ions; Peptide Mass Fragment Product
    (Izmir Institute of Technology, 2015) Boz, Seçkin; Elmacı Irmak, Nuran
    Mass spectrometry is the tool of choice during most of the proteomics studies to get amino acid sequence. However, unambiguously identifying amino acid sequence from mass spectra is not easy and straight forward task. Deeper understanding is needed to support both existing knowledge and develop newer models on dissociation patterns of protonated peptides and it will help to improve efficiency of current algorithms used in peptide identification. In this study, the structures of b3+ ions and their neutral forms were investigated by using computational methods. First, potential energy surface of b ions are scanned using molecular dynamics simulations and conformer samples are collected. Then, in order to reduce number of conformers, principal coordinate analysis was applied to find and select different structures within the sample. Selected conformers were optimized using density functional theory calculations. Proton affinities of b ions are determined by the energy difference between most stable conformers of the positively charged and neutral peptide fragments. Different amino acids were used to understand the role of side chain of amino acids on both structures and proton affinities of b3+ ions; XA2+ where X=N, H, C, Y, D, L and F. The results showed that, b3+ ions prefer to have linear oxazolone structure. However, in their neutral states, cyclic structures are relatively far more stable than linear isomers. Histidine display different behavior than other amino acids. Side chain of histidine holds protons and forms stable structures. The energies of cyclic and linear isomers of Histidine containing b ions are close to each other. Histidine containing peptide fragments have larger proton affinity comparing to others. Difference of proton affinities between linear and cyclic conformers varies based on amino acid used. This difference is lower than 10kcal/mol in histidine, asparagine and aspartic acid containing peptide fragments. There is no dramatic position preference of the X-amino acid for the N- or C- terminals or middle position with the exception of Asn and Asp (unlike the center) and Histidine which likes to be at C-terminal.