Computational Methods for Charge Density Waves in 2D Materials

Sugata Chowdhury; Albert F Rigosi; Heather M Hill; Patrick Vora; Angela R Hight Walker; Francesca Tavazza

doi:10.3390/nano12030504

Computational Methods for Charge Density Waves in 2D Materials

Nanomaterials (Basel). 2022 Feb 1;12(3):504. doi: 10.3390/nano12030504.

Authors

Sugata Chowdhury^{1

2}, Albert F Rigosi³, Heather M Hill^{3

4}, Patrick Vora^{5

6}, Angela R Hight Walker³, Francesca Tavazza^{2

3}

Affiliations

¹ Department of Physics and Astronomy, Howard University, Washington, DC 20059, USA.
² Material Measurement Laboratory, National Institute of Standards and Technology (NIST), Gaithersburg, MD 20899, USA.
³ Physical Measurement Laboratory, National Institute of Standards and Technology (NIST), Gaithersburg, MD 20899, USA.
⁴ Physics Today, American Institute of Physics, College Park, MD 20740, USA.
⁵ Quantum Science and Engineering Center, George Mason University, Fairfax, VA 22030, USA.
⁶ Department of Physics and Astronomy, George Mason University, Fairfax, VA 22030, USA.

Abstract

Two-dimensional (2D) materials that exhibit charge density waves (CDWs)-spontaneous reorganization of their electrons into a periodic modulation-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 require few-layer materials to fully utilize the emergent phenomena. The CDW field has greatly expanded over the decades, warranting a focus on the computational efforts surrounding them specifically in 2D materials. In this review, we cover ground in the following relevant theory-driven subtopics for TaS₂ and TaSe₂: summary of general computational techniques and methods, resulting atomic structures, the effect of electron-phonon interaction of the Raman scattering modes, the effects of confinement and dimensionality on the CDW, and we end with a future outlook. 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.

Keywords: charge density waves; density functional theory; transition metal dichalcogenides.

Publication types

Review