Effect of Stacking Order on the Electronic State of 1T-TaS$_2$ (2105.08663v4)

Abstract: New theoretical proposals and experimental findings on transition metal dichalcogenide 1T-TaS$_2$ have revived interests in its possible Mott insulating state. We perform a comprehensive scanning tunneling microscopy and spectroscopy experiment on different single-step areas in pristine 1T-TaS$_2$. After accurately determining the relative displacement of Star-of-David super-lattices in two layers, we find different stacking orders can correspond to the similar large-gap spectrum on the upper terrace. When the measurement is performed away from the step edge, the large gap spectrum can always be maintained. The stacking order seems rarely disturb the large-gap spectrum in the ideal bulk material. We conclude that the large insulating gap is from the single-layer property, which is a correlation-induced Mott gap based on the single-band Hubbard model. Specific stacking orders can perturb the state and induce a small-gap or metallic spectrum for a limited area around the step edge, which we attribute to a surface and edge phenomenon. Our work provides more evidence about the surface electronic state and deepens our understanding of the Mott insulating state in 1T-TaS$_2$.