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The essential properties of monolayer HfX 2  (X = S, Se, or Te) are fully explored by first-principles calculations. The optimal lattice symmetries, sublattice buckling, electronic energy spectra, and density of states are systematically investigated. Monolayer HfS 2 , HfSe 2,  and HfTe 2,  respectively, belong to middle-gap semiconductor, narrow-gap one and semimetal, with various energy dispersions. Moreover, the van Hove singularities (vHs) mainly arise from the band-edge states, and their special structures in the density of states strongly depend on their two or three-dimensional structures and the critical points in the energy-wave-vector space. The above-mentioned theoretical predictions are attributed to the multi-orbital hybridizations of [d    x  2   −   y  2, d xy , d yz , d zx ,d    z  2]–[s, p x , p y , p z ] in the Hf-X chemical bonds. The diversified physical phenomena clearly indicate a high potential for applications, as observed in MoS 2 -related emergent materials ions.

Geometric and Electronic Properties of Monolayer HfX2 (X = S, Se, or Te): A First-Principles Calculation