Electronic Structure and Charge-Density Wave Instabilities in Monolayers of Transition Metal Dichalcogenides

Transition metal dichalcogenides (TMDC) are layered materials displaying a variety of charge-density wave (CDW) instabilities and complex phase diagrams for group IV \& V transition metals. Recent progress in mechanical exfoliation and device fabrication now allow for electrical characterization and gating of individual, 3-atom thick layers [1] of TMDCs, providing new probes of the complex many-body interactions arising in these compounds. In this talk, I will present our investigations using density functional and dynamical mean-field theory regarding the electronic structure and electronic correlations arising in distorted monolayers, bilayers, and trilayers of octahedral group V TMDCs. We will examine the importance of doping, crystal fields, and many-body interactions, and their influence on the transport and optical properties of these materials upon distortion. [1] K. S. Novoselov et al., PNAS 102, 10451 (2005) .