Two-dimensional Penta-Pt2N4: an ideal material for nanoelectronics (1804.07490v1)

Abstract: Since the discovery of graphene, two-dimensional (2D) materials have paved a new routine for designing high-performance nanoelectronic devices. To facilitate the device applications, there are three key requirements for a material: sizeable band gap, high carrier mobility and robust environmental stability. However, for the hottest 2D materials studied in recent years, graphene is gapless, transition metal dichalcogenides have low carrier mobility, and black phosphorene is environmentally sensitive. So far, these three characteristics can seldom be satisfied in one single material. Therefore, it becomes a great challenge for finding an ideal 2D material to overcome such a limitation. In this work, we theoretically predict a novel planar 2D material: Penta-Pt2N4, which are designed by the fantastic Cario pentagonal tiling as well as the rare nitrogen double bond. Most significantly, the 2D Penta-Pt2N4 exhibits excellent intrinsic properties, including large direct band gap up to 1.51 eV, high carrier mobility up to 105 cm2V-1s-1, giant Young's module up to 0.70 TPa, and robust dynamic, thermal and chemical stability. Moreover, Penta-Pt2N4 is a global minimal with PtN2 stoichiometry in 2D, so we also propose a CVD/MBE scheme to enable its experimental synthesis. We envision that the 2D Penta-Pt2N4 may find a wide application for future nanoelectronics.