Relaxed 1T and 2H monolayer structures
Firstly, we optimized the monolayer structures of 1T and 2H phases using DMC calculations. As depicted in Fig. 1a, d, the 1T and 2H phases are characterized by an octahedral and a trigonal structure,…
Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitions
