Penta-Pt2N4: an ideal two-dimensional material for nanoelectronics.

ABSTRACT

Since the discovery of graphene, two-dimensional (2D) materials have paved new ways to design high-performance nanoelectronic devices. To facilitate applications of such devices, there are three key requirements that a material needs to fulfill sizeable band gap, high carrier mobility, and robust environmental stability. However, among the most popular 2D materials studied in recent years, graphene is gapless, hexagonal boron nitride has a very large band gap, transition metal dichalcogenides have low carrier mobility, and black phosphorene is ambience-sensitive. Thus far, these three characteristics could seldom be satisfied by only a single material. Therefore, it is a great challenge to find an ideal 2D material that can overcome these limitations. In this study, we theoretically predicted a novel planar 2D material penta-Pt2N4, which was designed using the Cairo pentagonal tiling as well as the rare nitrogen double bonds. Most significantly, 2D penta-Pt2N4 exhibits excellent intrinsic properties, including large direct band gap (up to 1.51 eV), high carrier mobility (up to 105 cm2·V-1·s-1), very high Young's modulus (up to 0.70 TPa), and robust dynamic, thermal, and ambient stabilities. Moreover, penta-Pt2N4 is the global minimum structure among 2D materials with PtN2 stoichiometry. We also propose a CVD/MBE scheme to enable its experimental synthesis. We envision that 2D penta-Pt2N4 may find wide applications in the field of nanoelectronics.