2022/01/17 by Sugata Chowdhury, Chowdhury, Sugata, Heather M. Hill +9
Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Thermoelectric Materials and Devices #Computational Physics (physics.comp-ph) #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.2201.06615
arxiv created 2022/01/17 · openalex publication_date 2022/01/17 · arxiv updated 2022/01/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs were mostly focused on bulk materials. However, applications for quantum devices have since required devices to be constructed from few-layer material to fully utilize the material's properties. This field has greatly expanded over the decades, warranting a focus on the computational efforts surrounding CDWs in 2D materials. In this review, we will cover ground in the following relevant, theory-driven subtopics for TaS2 and TaSe2: summary of general computational techniques and methods, atomic structures, Raman modes, and effects of confinement and dimensionality. Through understanding how the computational methods have enabled incredible advancements in quantum materials, one may anticipate the ever-expanding directions available for continued pursuit as the field brings us through the 21st century.