Date of Award


Degree Name

Master of Science



First Advisor

Jayasekera, Thushari


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.




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