The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene.

Ke Wang,Hai Wang,Hongbo Qin,Wei Zhao,Min Zhang,Yan Liu

doi:10.3390/nano9020311

Abstract

Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-principles calculations. We find these doped phosphorenes are thermodynamically stable at 0 K and the stability first improves and then deteriorates with the number of dopant atom increasing. Corresponding to the variety of stability, the amount of electrons transferred between impurity and neighboring phosphorus atoms also first increase and then reduce. However, the band gap of Al-doped phosphorene reduces monotonically from 0.44 eV to 0.13 eV while that of Cl-doped phosphorene first decreases from 0.10 eV to 0 and then becomes flat, which is a result of the impurity levels emerging and splitting. Besides, in doped phosphorenes with an even number of impurity atoms, the antiferromagnetic order is favored by energy. Through computing the magnetic moment and spin distribution, we further confirm the antiferromagnetic order existing only in the doped phosphorenes with two and four Cl atoms. These results may provide some help for future applications of black phosphorene in spintronics.

Highlights

Black phosphorene is a two-dimensional wrinkled sheet composed of only nonmagnetic phosphorus atoms, which causes unique anisotropy in electronic and thermodynamic properties [1,2,3]
Compared to graphene with zero-gap [6,7] and TMDCs with low carrier mobility [8,9], the first advantage of black phosphorene is that its band gap can be tuned in the range of 0.31 eV to 2.0 eV by controlling the number of layers [10,11]
The results obtained from our calculations show that the band gap and magnetism of doped phosphorene depend on the number of impurity atoms

Summary

Introduction

Black phosphorene is a two-dimensional wrinkled sheet composed of only nonmagnetic phosphorus atoms, which causes unique anisotropy in electronic and thermodynamic properties [1,2,3]. With the number of layers changing, the band gap of black phosphorene is always direct. When black phosphorene is applied in optoelectronic and spintronic devices, its electronic and magnetic properties often need to be further modified and tailored.

Results

Conclusion