Nanoscience and Nanotechnology Commons^™

Predicting Structures And Properties Of Transition Metal Dichalcogenide Alloys Using Density Functional Theory, Lucas R. Bruzgulis

Nanoscale Science & Engineering (discontinued with class year 2014)

Workflows for computationally simulating transition metal dichalcogenides using density functional theoretic methods and cluster expansion were established, as implemented in the Quantum ESPRESSO and Alloy Theoretic Automated Toolkit computer codes, respectively. Effects of energy cutoff values and k-point density on convergence of DFT results were investigated for the MoS2 structure, and theoretic band structure calculations for MoS2 and WS2 were performed. The MoXW(1-X)S2 alloy system was also investigated using the maps code in the Alloy Theoretic Automated Toolkit in order to generate a composition vs energy plot. The application of Special Quasi-random Structures to further research into TMDC alloy systems …