First-Principles Study of Properties, Morphology, Synthesis, and Applications of Low-Dimensional Materials

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dc.contributor.advisorYakobson, Boris I.en_US
dc.creatorWang, Luqingen_US
dc.date.accessioned2020-08-14T18:43:47Zen_US
dc.date.available2021-08-01T05:01:14Zen_US
dc.date.created2020-08en_US
dc.date.issued2020-08-13en_US
dc.date.submittedAugust 2020en_US
dc.date.updated2020-08-14T18:43:47Zen_US
dc.description.abstractThe non-trivial properties of low-dimensional (LD) materials due to quantum confinement effect miraculously advance our understanding of the fundamental physics principles of nature. This thesis explores the electronic and mechanical properties, morphologies, synthesis mechanism, and electro-catalytic applications of LD materials through employing state-of-art computational method of first principles calculations, especially density functional theory (DFT). Regarding electronic and mechanical properties, band gap transitions of MoS2 and WS2, anisotropy of phosphorene and low contact barrier of 2H/1T’ MoTe2 junction were analyzed. About morphologies, strategies for asymmetric two-dimensional (2D) materials were proposed. With respect to synthesis, growth mechanism of borophene on Au (111) and line defects of that on Ag (111) are discussed. For electro-catalytic applications, hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) in 2D materials are illustrated. These theoretical investigations agree well with experimental measurements, and provide insights for the understanding of the mechanisms of LD materials.en_US
dc.embargo.terms2021-08-01en_US
dc.format.mimetypeapplication/pdfen_US
dc.identifier.citationWang, Luqing. "First-Principles Study of Properties, Morphology, Synthesis, and Applications of Low-Dimensional Materials." (2020) Diss., Rice University. <a href="https://hdl.handle.net/1911/109217">https://hdl.handle.net/1911/109217</a>.en_US
dc.identifier.urihttps://hdl.handle.net/1911/109217en_US
dc.language.isoengen_US
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.en_US
dc.subjectDensity Functional Theoryen_US
dc.subjectLow-Dimensional Materialsen_US
dc.subjectElectronic propertiesen_US
dc.subjectMechanical Propertiesen_US
dc.subjectMorphologyen_US
dc.subjectSynthesisen_US
dc.subjectElectro-Catalysisen_US
dc.titleFirst-Principles Study of Properties, Morphology, Synthesis, and Applications of Low-Dimensional Materialsen_US
dc.typeThesisen_US
dc.type.materialTexten_US
thesis.degree.departmentMaterials Science and NanoEngineeringen_US
thesis.degree.disciplineEngineeringen_US
thesis.degree.grantorRice Universityen_US
thesis.degree.levelDoctoralen_US
thesis.degree.nameDoctor of Philosophyen_US
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