Osborn dissertation

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Osborn dissertation

Abstract Novel silicene-based nanomaterials are designed and characterized by first principle computer simulations to assess the effects of adsorptions and defects on stability, electronic, and thermal properties.

Specifically, we explore the energetics, temperature dependent dynamics, phonon frequencies, and electronic structure associated with lithium chemisorption on silicene. Our results predict the stability of completely lithiated silicene sheets silicel in which lithium atoms adsorb on the atom-down sites on both sides of the silicene sheet.

Upon complete lithiation, the band structure of silicene is transformed from a zero-gap semiconductor to a 0. This new, uniquely stable, two-atom-thick, semiconductor material could be of interest for nanoscale electronic devices.

We further explore the electronic tunability of silicene through molecular adsorption of CO, CO2, O2, N2, and H2O on nanoribbons for potential gas sensor applications. We find that quantum conduction is detectibly modified by weak chemisorption of a single CO molecule on a pristine silicene nanoribbon.

Moderate binding energies provide an optimal mix of high detectability and recoverability. The effects of atmospheric gases: Our results reveal pristine silicene nanoribbons as a promising new sensing material with single molecule resolution. We reveal that the thermal transmission and conductance of pristine silicene ribbons is systematically reduced upon the introduction of hydrogen and silicon vacancy defects.

Our generalized ThermTran program for calculating thermal transport across pristine, defected, contacted, or interfaced, junctions is demonstrated.

Committee Khalid Lafdi, Ph.

Osborn dissertation

Committee Member Sharmila Mukhopadhyay, Ph. Committee Member Ajit Roy, Ph.MILTON CARR.

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Genera count = (including not presently considered to be dinosaurian) [nomen ex dissertatione] = name appears in a dissertation [nomen manuscriptum] = unpublished name in a manuscript for publication [nomen dubium] = name usually based on more than one type specimen [nomen nudum] = name lacking a description and/or a type specimen [nomen oblitum] = name forgotten for at least 50 .

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