Computational Study of Growth, Thermodynamics, and Electronic Properties of Nanomaterials

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dc.contributor.advisorYakobson, Boris I.
dc.creatorRuan, Qiyuan
dc.date.accessioned2023-07-06T16:39:38Z
dc.date.created2023-05
dc.date.issued2023-04-21
dc.date.submittedMay 2023
dc.date.updated2023-07-06T16:39:38Z
dc.descriptionEMBARGO NOTE: This item is embargoed until 2024-05-01
dc.description.abstractNanomaterials have gained tremendous research interest over the years due to their unique physical and chemical properties. Computational methods, such as Density Functional Theory (DFT) calculations, are excitingly helpful with the study of nanomaterials, since they provide information under atomic scale. In this thesis, computational study of growth, thermodynamics, and electronics properties of nanomaterials are discussed. Firstly, DFT calculations are performed to study the growth, synthesis, thermodynamics, and stability of borophene, a newly emerged two-dimensional (2D) boron material, in order to give guidance and explanations to experiments. Secondly, the nano-thermodynamics in the phase transition process from graphene to 2D diamond is introduced, to reveal the energy competition during phase transformation that experiments are hard to catch. Next, a diamond-cubic boron nitride heterostructure system is proposed, its enhanced doping abilities over pure diamond are thoroughly investigated by a simple model. Finally, the stability and superconductivities of 2D gallium are studied to provide a new computational method to search materials under confinement.
dc.embargo.lift2024-05-01
dc.embargo.terms2024-05-01
dc.format.mimetypeapplication/pdf
dc.identifier.citationRuan, Qiyuan. "Computational Study of Growth, Thermodynamics, and Electronic Properties of Nanomaterials." (2023) Diss., Rice University. <a href="https://hdl.handle.net/1911/114922">https://hdl.handle.net/1911/114922</a>.
dc.identifier.urihttps://hdl.handle.net/1911/114922
dc.language.isoeng
dc.rightsCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.
dc.subjectNanomaterials
dc.subjectDensity Functional Theory
dc.subjectGrowth
dc.subjectThermodynamics
dc.subjectElectronic Properties
dc.subjectBorophene
dc.subjectDiamond
dc.titleComputational Study of Growth, Thermodynamics, and Electronic Properties of Nanomaterials
dc.typeThesis
dc.type.materialText
thesis.degree.departmentMaterials Science and NanoEngineering
thesis.degree.disciplineEngineering
thesis.degree.grantorRice University
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy
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