Dynamical Control of Coulomb Interactions and Hubbard Bands in Monolayer 1T-TaS2

Abstract

Monolayer 1T-TaS2 hosts a star-of-David charge-density wave (CDW) that stabilizes a low-temperature Mott-insulating state. Recent time-resolved spectroscopies indicate a coupling between the CDW amplitude mode and the electronic correlation strength, yet the role of the screened Coulomb interaction remains unclear. Using the constrained random-phase approximation, we show that the CDW amplitude modifies the bare and screened on-site interactions, leading to sizable variations in the effective Hubbard U. Our combined density-functional and dynamical mean-field theory calculations reveal that the Hubbard bands shift in concert with the CDW amplitude and that a reduced distortion drives a transition from a Mott insulator to a correlated metal. These results demonstrate a direct link between lattice distortions and Coulomb interactions in transition-metal dichalcogenides, providing a microscopic mechanism for light-induced control of correlated phases in two-dimensional quantum materials.