Review of Theoretical and Computational Methods for 2D Materials Exhibiting Charge Density Waves

Abstract

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.