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We investigate atomic and electronic structures of monolayer 1T-TaSe2 usingdensity functional theory calculations. Monolayers of 1T-TaSe2 were recentlygrown on graphene substrates and suggested as an intriguing Mott insulator[Nat. Phys. 16, 218 (2020)]. However, the prevailing structural model for themodel system of 1T-TaS2, the cation-centered cluster of a David-star shape withstrong electron correlation, could not explain the characteristic and unusualorbital splitting observed in scanning tunneling spectroscopy experiments. Wesuggest an alternative structure model, an anion-centered cluster structure,which can reproduce most of the unusual spectroscopic characteristics withelectron doping from the substrate without electron correlation. The unusualspectroscopic features observed, thus, seems to indicate a simple and usualband insulating state. This work indicates the importance of a large structuraldegree of freedom given for a cluster Mott insulator.

Atomic structures and electronic correlation of monolayer 1T-TaSe2