Noble metal atoms doped phosphorene: electronic properties and gas adsorption ability

Abstract

Phosphorene, a 2D material, holds great promise for applications in optoelectronics and gas adsorption. The electronic structure and gas adsorption ability of phosphorene doped with three noble metal atoms (Ag, Au, Pt) are simulated by first-principles calculations based on density functional theory (DFT). Our DFT calculations reveal that doped phosphorene has low formation energies (or high adsorption energies). Doping also tailor the band gap of phosphorene, and cause the electronic properties to change. NO and CO molecules are physisorbed on both pristine and doped phosphorene, visible through their high adsorption energies and charge transfer values. Pt doped structure shows the highest adsorption energy for NO and CO molecules. The results are highly helpful to design gas sensors based on Pt doped phosphorene.