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Metal-nonmetal oscillations in doped blue phosphorene: a first-principles study

Based on density functional theory (DFT), we have systematically investigated the geometry structure and electronic properties of group IIIA, IVA, VA, and VIA atoms doped blue phosphorene, such as B−, C−, N−, O−, Al−, Si- and S-doped blue phosphorene systems. We find that the electronic properties of blue phosphorene are drastically modified by the number of valence electrons in dopant atoms. An intriguing general rule of metal-nonmetal oscillations have been obtained that the dopant atoms from even group, such as IVA and VIA, lead to metal properties, while dopant atoms from odd group, such as IIIA and VA, give rise to semiconductor properties, which is different from traditional n or p doping effect in bulk case. This even–odd oscillating behavior is attributed to the peculiar bonding characteristics of blue phosphorene and the strong hybridization of sp orbitals between dopants and blue phosphorene. Then the underlying mechanism has been investigated with the electronic filling analysis. These results pave an intriguing way to tune the transport properties of electronic and photoelectronic devices based on blue phosphorene.