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Full-Text Articles in Condensed Matter Physics
Synthesis, Characterization, And Simulation Of Two-Dimensional Materials, Lawrence Hudy
Synthesis, Characterization, And Simulation Of Two-Dimensional Materials, Lawrence Hudy
Theses and Dissertations
ABSTRACT
SYNTHESIS, CHARACTERIZATION, AND SIMULATION OF TWO-DIMENSIONAL MATERIALS
by
Lawrence Hudy
The University of Wisconsin-Milwaukee, 2023Under the Supervision of Professor Michael Weinert
This dissertation focuses on my journey through many aspects of surface science leading to the first principles investigation of transition metal dichalcogenides studying the impact of defects, twist, and decreasing interlayer separation to probe their effect on the electronic properties of these materials. My journey started out learning many aspects of material science such as methods for material synthesis and characterization but later ended on simulation of material properties using density functional theory. In the first experiments, we …
Theoretical Studies Of The Structure And Stability Of Metal Chalcogenide Crntem (1≤N≤6, 1≤M≤8) Clusters, Fnu Sweta Prabha
Theoretical Studies Of The Structure And Stability Of Metal Chalcogenide Crntem (1≤N≤6, 1≤M≤8) Clusters, Fnu Sweta Prabha
Theses and Dissertations
In the presented work, first principle studies on electronic structure, stability, and magnetic properties of metal chalcogenide, CrnTem clusters have been carried out within a density functional framework using generalized gradient functions to incorporate the exchange and correlation effects. The energetic and electronic stability was investigated, and it was found that they are not always correlated as seen in the cluster Cr6Te8 which has smaller gap between its HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) and a high electron affinity of 3.39 eV indicating lower electronic stability whereas higher fragmentation …