Exploring the emerging of electronic and magnetic properties with adatom adsorption on a novel semiconductor monolayer: N2P6

Abstract

The effect of adsorbed adatoms on the structural stability and electronic properties of monolayer N₂P₆ have been systematically studied via first-principles simulation methods. It is found that pristine N₂P₆ is an indirect 0.21 eV band gap semiconductor, with a pleated honeycomb-like structure similar to phosphorene. The calculation results show that adsorbed adatoms can modify the properties of monolayer N₂P₆ effectively. The degree of local distortion strongly depends on the electronegativity and size of adatoms, also the adsorption energy ranges from 0.3 to 5.8 eV depending on the species of adatoms. The electronic properties show metallic behavior with several adsorbed metal atoms (Li, Na, Al, K, Cu, Ni, and Zn) and some non-metal atoms (H, F, P, and Cl), while adsorbed O, S, Ca, and Si atoms still remain semiconductors. The systems of Ni and Zn adatoms show ferromagnetic behavior, and adsorbed Mg exhibits a half-metallic character. Our theoretical studies indicate that N₂P₆ possesses potential application in the field of gas sensors.