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dc.contributor.advisor Yakobson, Boris I.
dc.creatorWang, Luqing
dc.date.accessioned 2020-08-14T18:43:47Z
dc.date.available 2021-08-01T05:01:14Z
dc.date.created 2020-08
dc.date.issued 2020-08-13
dc.date.submitted August 2020
dc.identifier.citation Wang, Luqing. "First-Principles Study of Properties, Morphology, Synthesis, and Applications of Low-Dimensional Materials." (2020) Diss., Rice University. https://hdl.handle.net/1911/109217.
dc.identifier.urihttps://hdl.handle.net/1911/109217
dc.description.abstract The 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.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectDensity Functional Theory
Low-Dimensional Materials
Electronic properties
Mechanical Properties
Morphology
Synthesis
Electro-Catalysis
dc.title First-Principles Study of Properties, Morphology, Synthesis, and Applications of Low-Dimensional Materials
dc.type Thesis
dc.date.updated 2020-08-14T18:43:47Z
dc.type.material Text
thesis.degree.department Materials Science and NanoEngineering
thesis.degree.discipline Engineering
thesis.degree.grantor Rice University
thesis.degree.level Doctoral
thesis.degree.name Doctor of Philosophy
dc.embargo.terms 2021-08-01


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