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Updated: Oct 19, 2025

Plasma-assisted Molecular Beam Epitaxy of N-polar InAlN-barrier High-electron-mobility Transistors
Published on: November 24, 2016
Exploring the emerging of electronic and magnetic properties with adatom adsorption on a novel semiconductor
Xinle Lu1,2, Liaoxin Sun2, Bing Fu3
1Department of Physics, Shanghai Normal University, Shanghai 200234, P. R. China. stsun@shnu.edu.cn.
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.
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