First-principles explorations on P8 and N2 assembled nanowire and nanosheet

Abstract

Abstract ‘Bottom-up’ method is a powerful approach to design nanomaterials with desired properties. The bottle neck of being oxidized of phosphorous structures may be conquered by cluster assembling method. Here, we used P8 and N2 as assembling units to construct one-dimensional (1D) nanowire (NW) and two-dimensional (2D) nanosheet (NS), the stability, electronic and magnetic properties of these assembled nanomaterials are investigated using density functional theory (DFT) calculations. The assembled 1D-P8N2 NW and 2D-P8N4 NS are identified to possess good stability, as demonstrated by their high cohesive energies, positive phonon dispersions, and structural integrity through molecular dynamics simulations at 300 and 500 K. Moreover, they also exhibit good anti-oxidization property. The 2D-P8N4 NS is a direct bandgap semiconductor with the HSE06 gap of 2.61 eV, and shows appropriate band-edge aliments and moderate carrier mobility for photocatalyzing water splitting. The 1D-P8N2 NW is an indirect bandgap semiconductor, and Mn doping could convert it into a dilute magnetic semiconductor (DMS) with one Dirac cone in the spin-up channel, while the vdW-type sheet composed of Mn1@1D-P8N2 NWs is a ferromagnetic metal. Our theoretical study is helpful to design stable phosphorus-based nanomaterials with diverse properties and potential applications.