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dc.contributor.advisorCiobanu, Cristian V.
dc.contributor.authorLikith, S. R. J.
dc.date.accessioned2020-06-07T10:16:12Z
dc.date.accessioned2022-02-03T13:21:25Z
dc.date.available2020-06-07T10:16:12Z
dc.date.available2022-02-03T13:21:25Z
dc.date.issued2020
dc.identifierJaiLikith_mines_0052E_11946.pdf
dc.identifierT 8926
dc.identifier.urihttps://hdl.handle.net/11124/174170
dc.descriptionIncludes bibliographical references.
dc.description2020 Spring.
dc.description.abstractSince the successful isolation of graphene via mechanical exfoliation at room temperature, other van der Waals (vdW)-layered or quasi-2D materials have gained significant interest in the scientific and technological communities. Quasi-2D (q2D) materials have been shown to unlock a wide variety of unusual and useful thermoelectric, electronic, optoelectronic, electromechanical, and sensing properties (among others) offering several advantages over conventional bulk 3D materials. From an application standpoint however, between the large band gap of hexagonal boron nitride and the zero band gap of graphene, the semiconductor space is mostly limited to Transition Metal Dichalcogenides (TMDCs) - which are semiconductors. There are several ways to improve the diversity of semiconducting 2D or q2D materials, which can lead not only to new materials, but to new phenomena and applications as well; these include alloying, doping, layering (heterostructuring), or discovering and manufacturing new 2D or q2D materials altogether. In the quest for new, versatile, and multi-functional q2D materials, this thesis presents computational studies based on vdW-corrected density functional theory addressing several directions of increasing the range of electronic and electromechanical properties of chalcogenide-based 2D or q2D materials. These studies pertain to group IV monochalcogenides, bilayer and bulk TMDC heterostructures, and surface-doped TMDCs, and have led, respectively, to (i) the discovery of 39 new and potentially synthesizable monochalcogenides, (ii) understanding the range of band gaps and piezoelectric coeffecients achievable in bilayer TMDCs and the effects of interlayer registry, and (iii) elucidating the physical origins of the p-type doping measured in molybdenum ditelluride in ambient air
dc.format.mediumborn digital
dc.format.mediumdoctoral dissertations
dc.languageEnglish
dc.language.isoeng
dc.publisherColorado School of Mines. Arthur Lakes Library
dc.relation.ispartof2020 - Mines Theses & Dissertations
dc.rightsCopyright of the original work is retained by the author.
dc.subjectelectronic
dc.subjectTMDC
dc.subjectchalcogenide
dc.subjectvan der Waals
dc.subjectpiezoelectric
dc.titleChalcogenide-based van der Waals-layered materials for enhanced electronic and electromechanical properties
dc.typeText
dc.contributor.committeememberBrennecka, Geoffrey
dc.contributor.committeememberTucker, Garritt J.
dc.contributor.committeememberBerger, John R.
thesis.degree.nameDoctor of Philosophy (Ph.D.)
thesis.degree.levelDoctoral
thesis.degree.disciplineMechanical Engineering
thesis.degree.grantorColorado School of Mines


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