Date of Award
5-1-2020
Degree Name
Master of Science
Department
Physics
First Advisor
Jayasekera, Thushari
Abstract
MoS2 was examined using both First Principles calculations and Molecular Dynamics.Three different experiments were designed and implemented in an attempt to reveal novelinformation about MoS2 with respect to its structural, electronic, and gas sensing capabilitiesin both a pristine system and a defected one. An initial, baseline study reported theelectronic/structural properties of pristine MoS2. The gas adsorption capabilities of MoS2were examined in another study by varying gas molecule orientation, type of gas, andthe amount of layers in the corresponding two-dimensional material (MoS2). The featuresquantied in this work included planar charge transfer, relative location of the impurityband, and adsorption energy. Finally, machine learning techniques were applied to assistin the identication of energetically favorable Sulfur-decient MoS2.
Access
This thesis is only available for download to the SIUC community. Current SIUC affiliates may also access this paper off campus by searching Dissertations & Theses @ Southern Illinois University Carbondale from ProQuest. Others should contact the interlibrary loan department of your local library or contact ProQuest's Dissertation Express service.