Formation of new form of two-dimensional germanene on h-BN substrate

Tóm tắt

Formation of the new two-dimensional (2D) germanene by deposition from the gaseous-like state onto the 2D hexagonal boron nitride substrate is studied via molecular dynamics simulations. This new form of 2D germanene has a triangular honeycomb structure and we call this new form ‘triangular honeycomb 2D germanene’ (trh-2D germanene). The atomic structure of this trh-2D germanene is analyzed in details by considering the coordination number and bond-angle distributions, ring statistics, interatomic distance distribution, buckling and/or rippling of the sample. In addition, our density functional theory (DFT) calculations validate the existence of trh-2D germanene in both buckled and flat forms on the h-BN substrate, as well as in free-standing configurations. While the buckled trh-germanene exhibits greater stability than its flat counterpart, it remains less stable than conventional h-germanene