Structural and electronic properties of monolayer and multilayer gallium nitride crystals

buir.advisorDurgun, Engin
dc.contributor.authorÖnen, Abdullatif
dc.date.accessioned2016-09-20T10:56:29Z
dc.date.available2016-09-20T10:56:29Z
dc.date.copyright2016-09
dc.date.issued2016-09
dc.date.submitted2016-09-09
dc.descriptionCataloged from PDF version of article.en_US
dc.descriptionThesis (M.S.): Bilkent University, Department of Materials Science and Nanotechnology, İhsan Doğramacı Bilkent University, 2016.en_US
dc.descriptionIncludes bibliographical references (leaves 39-49).en_US
dc.description.abstractThree-dimensional (3D) Gallium Nitride (GaN) is a III-V compound semiconductor with direct band gap. It is widely used in light emitting diodes (LED) and has potential to be used numerous optoelectronic applications. In this thesis, rstly 3D GaN in wurtzite and zincblende structures are revisited and structural, mechanical, and electronic properties are studied and compared with the literature. Next, the mechanical and electronic properties of two-dimensional (2D) single-layer honeycomb structure of GaN (g-GaN), its bilayer, trilayer and multilayer van der Waals solids are investigated using density functional theory. Based on phonon spectrum analysis and high temperature ab initio molecular dynamics calculations, rst it is showed that g-GaN is stable and can preserve its geometry even at high temperatures. Then a comparative study is performed to reveal how the physical properties vary with dimensionality. While 3D GaN is a direct band gap semiconductor, g-GaN in 2D has relatively wider indirect band gap. Moreover, 2D g-GaN displays higher Poisson's ratio and slightly less charge transfer from cation to anion. It is also showed that the physical properties predicted for freestanding g-GaN are preserved when g-GaN is grown on metallic, as well as semiconducting substrates. In particular, 3D layered blue phosphorus being nearly lattice matched to g-GaN is found to be an excellent substrate for growing g-GaN. Bilayer, trilayer and van der Waals crystals can be constructed by special stacking sequence of g-GaN and they can display electronic properties which can be controlled by the number of g-GaN layers. In particular, their fundamental band gap decreases and changes from indirect to direct with increasing number of g-GaN layers. It is hoped that the present work will provide helpful insights for growing g-GaN which can be widely used in nanoelectronics applications in low dimensions.en_US
dc.description.provenanceSubmitted by Betül Özen (ozen@bilkent.edu.tr) on 2016-09-20T10:56:29Z No. of bitstreams: 1 10124770.pdf: 3458200 bytes, checksum: b9d313291e62c1142b5eeb4570900512 (MD5)en
dc.description.provenanceMade available in DSpace on 2016-09-20T10:56:29Z (GMT). No. of bitstreams: 1 10124770.pdf: 3458200 bytes, checksum: b9d313291e62c1142b5eeb4570900512 (MD5) Previous issue date: 2016-09en
dc.description.statementofresponsibilityby Abdullatif Önen.en_US
dc.format.extentxiii, 49 leaves : charts (some color)en_US
dc.identifier.itemidB154037
dc.identifier.urihttp://hdl.handle.net/11693/32231
dc.language.isoEnglishen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectTwo-dimensional (2D) materialsen_US
dc.subjectGallium nitride (GaN)en_US
dc.subjectFirst principles simulationsen_US
dc.subjectDensity functional theory (DFT)en_US
dc.titleStructural and electronic properties of monolayer and multilayer gallium nitride crystalsen_US
dc.title.alternativeTek ve çok atomik katman galyum nitrür kristalinin yapısal ve elektronik özelliklerien_US
dc.typeThesisen_US
thesis.degree.disciplineMaterials Science and Nanotechnology
thesis.degree.grantorBilkent University
thesis.degree.levelMaster's
thesis.degree.nameMS (Master of Science)

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