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

Abstract

The effect of adsorption adatoms on the structural stability and electronic properties of monolayer N2P6 have been systematically studied by first-principles simulation method. It is found that pristine N2P6 is...

First-Principles Study on Metal-Modified N2P6 Nanoscale Layers for Adsorption Performance and Sensing Capability

“…The elastic constants obey the criteria C 11 > 0 and C 11 > | C 12 |, indicating that this 2D structure is mechanically stable. In Figure b, the calculated band structure displays that the N 2 P 6 monolayer exhibits a semiconducting character with a small direct band gap of 0.20 eV, in which the conduction band minimum (CBM) and the valence band maximum (VBM) locate at the Γ point, respectively, and is consistent with a previous work …”

“…In Figure 1b, the calculated band structure displays that the N 2 P 6 monolayer exhibits a semiconducting character with a small direct band gap of 0.20 eV, in which the conduction band minimum (CBM) and the valence band maximum (VBM) locate at the Γ point, respectively, and is consistent with a previous work. 37 In general, gas molecules on the substrate are often physical adsorption, of which the interaction is relatively weak. To effectively improve the gas adsorption strength and sensitivity, effective methods such as doping, stacking, surface modification, and defects are usually used to regulate the electronic structure substrate.…”