Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 15 of 15 for “"surface termination"”.
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Experimental investigations of solid-solid thermal interface conductance
… were functionalized to have different chemical surface terminations. The surface termination of the diamond is found to significantly influence the heat flow, with oxygenated diamond, which is hydrophilic, exhibiting four times higher thermal interface conductance than hydrogen-treated diamond, …
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Advancing the treatment of relativistic theory within the OLCAO package and with application to solar photovoltaic technologies
… spectroscopy can be used to investigate the surface atomic and electronic structures of such materials (e.g., by observing core-level chemical shifts), theoretical support is vital for interpreting the measured data and for guiding the selection of future experiments. Unfortunately, …
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Structure, electronic levels, and ionic interactions of 1 nanometer silicon particles
… A peroxide and HF etchant provides uniform surface termination, and results in discrete stable sizes for particles below 3 nm in size. The smallest of these are 1 nm silicon particles, which is amenable to rst principles quan- tum calculations of the structure, electronic levels, and ionic …
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Design and characterization of zeolite membranes for fluid separation
… behave both within the pores and on the surfaces of silicalite-1, mordenite and LTA zeolites. Molecular dynamic simulations were used to investigate the influence of temperature and molecular loadings on the diffusional behaviour of hydrocarbons in zeolites. Both hydroxylated (surface …
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A Computational Approach to Efficient Electrode Material Design for Electrochemical Oxidation of PFAS
… are systematically explored. The effects of surface termination, PFOA orientation, explicit solvation, and applied potential are first evaluated on the Ti4O7 [112] surface, revealing that decarboxylation is favored for specific orientation of PFOA, and takes place under applied potential. …
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Computational study of advanced semiconducting materials for next-generation electronic devices
… strong degree of dopant segregation towards the surface for Ga2O3. In this thesis, we address these challenges with a computational modeling approach, based on ab initio density functional theory calculations. Our main findings include: (1) formation and binding of negatively-charged cation …
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CRYOGENIC MICROSCOPIES OF ENERGY STORAGE MATERIALS: INSIGHTS INTO METAL ANODES, SOLID-ELECTROLYTE INTERFACES, AND MXENES
… allow us to study defect concentration, surface termination, and oxidation state to elucidate electronic conductivity mechanisms. Furthermore, our cryo-TEM studies point toward a promising direction for investigating lithium nucleation on MXenes. These insights serve as a foundation for …
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Photoemission Spectroscopy Studies of New Topological Insulator Materials
As the size of a solid shrinks, the ratio of surface area to bulk volume grows and surface effects become more important. In a world where technologies advance with the shrinking size of electronic devices, one phase of matter has emerged which is fit for the near future of surface-dominated …
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Copper Oxide Nano Photocatalyst for Wastewater Purification using Visible Light
… correlated with the irradiated photon flux. The surface termination and facet orientation of Cu2O nano particles were accurately tuned by adjusting the amount of hydroxylamine hydrochloride and surfactant. It is found that Cu2O nano particles with Cu-terminated (110) or (111) surfaces show high …
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Synthesis, characterization and catalytic testing of metal tungstates as catalysts for activation of lower alkanes
… the formation of isolated active sites at the surface of these catalysts for selective alkane oxidation. This concept is not restricted to vanadium oxide. The deliberate use of hydrothermal techniques can turn the typical combustion catalyst manganese oxide into a selective catalyst for …
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Theory of topological insulators and its applications
… but possess gapless conducting states on the surface. These new class of materials are called topological insulators (TI). In this work, the electronic structure of TIs would be explained specifically answering the two important questions: 1) What distinguishes a topological insulator from a …
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Surfaces and interfaces characterization for the development of diamond power electronic devices
… and technologic aspects such as doping, surface and interface phenomena as well as other device manufacturing process implications. Therefore, success in defining the ultimate performance of diamond electronic devices will require a thorough examination of the most relevant electronic …
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First principles simulation of amorphous silicon bulk, interfaces, and nanowires for photovoltaics
… have been generated in Si (100), (110) and (111) surfaces. The interface models are characterized by structure, RDF, electronic density of states and optical absorption spectrum. We find that the least stable (100) surface will result in the formation of the thickest amorphous silicon layer, while …
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Ab initio investigations of magnetic properties of ultrathin transition metal films on 4d substrates
… hexagonally terminated hcp (0001) and fcc (111) surfaces of 4d-transition metals (Tc, Ru, Rh, to Pd) are presented. The magnetic state of Fe changes gradually from noncollinear 120° Néel state for Fe films on Tc, and Ru, to the double-row-wise antiferromagnetic state on Rh, to the ferromagnetic …
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Electron beam processing and spectroscopic characterisation of 2D materials and novel nanostructures
… in which electrons are used to decompose surface adsorbed precursor molecules, typically under a constant partial pressure of a precursor gas. A highly focused beam can be used to deposit or etch nanoscale structures on a solid substrate. This technique differentiates itself from classical …