A first-principles study on the magnetic properties of nonmetal atom doped phosphorene monolayers

Abstract

In order to induce magnetism in two-dimensional semiconductors for their applications in spintronic devices and novel chemical and electronic properties of semiconducting phosphorene, the geometrical structure, electronic and magnetic properties of doped phosphorene monolayers with a series of nonmetal atoms, including H, F, Cl, Br, I, B, C, Si, N, As, O, S and Se, were systematically investigated using first-principles calculations. The results show that although the substitutional doping of H, F, Cl, Br, I, B, N, O, S or Se results in large structural deformation at the doping sites of phosphorene monolayers, all neutral nonmetal atom doped systems are stable. The calculated formation energies reveal that the substitutional doping of numerous nonmetal atoms in phosphorene monolayer are possible under appropriate experimental conditions, and the charged dopants C(-), Si(-), S(+) and Se(+) are stable. Moreover, the substitutional doping of H, F, Cl, Br, I, B, N, As, C(-), Si(-), S(+) or Se(+) cannot induce magnetism in phosphorene monolayer due to the saturation or pairing of valence electrons of dopant and its neighboring P atoms, whereas ground states of neutral C, Si, O, S or Se doped systems are magnetic due to the appearance of an unpaired valence electron of C and Si or the formation of a nonbonding 3p electron of a neighboring P atom around O, S and Se. Furthermore, the magnetic coupling between the moments induced by two Si, O, S or Se are long-range anti-ferromagnetic and the coupling can be attributed to the hybridization interaction involving polarized electrons, whereas the coupling between the moments induced by two C is weak.

Prospects of spintronics based on 2D materials

“…Interestingly, magnetic moment can also be induced by nonmagnetic dopants such as O, S, Se, C, Si, etc. in black phosphorus as well as blue phosphorus …”

Applications of Phosphorene and Black Phosphorus in Energy Conversion and Storage Devices

“…Aside from electronics applications, phosphorene is of interest in the fields of chemistry and biomedical engineering for application as gas sensors, medical imaging agents, photothermal therapy, and drug delivery . In the field of physics, phosphorene has been applied in mechanics, thermal physics, acoustics, nonlinear optics, photonics, electronics, photoelectronics, thermoelectronics, spintronics, magnetics, and electromagnetics . In material sciences, phosphorene can be used as functional flexible substrates and electrical enhanced composites .…”

Strongly anisotropic RKKY interaction in monolayer black phosphorus

“…Since pristine phosphorene is a nonmagnetic semiconductor, it cannot be directly used in the field of spintronics, however, different strategies such as edge cutting structures [18][19][20][21][22], doping with non-magnetic adatoms [23][24][25], or atomic defects (vacancies and adatom adsorption) [17,26,27] have been suggested to induce magnetic behaviors in phosphorene. For instance, it is found that due to the magnetic instability induced by the halffilled edge bands crossing the Fermi level, phosphorene nanoribbons (PNRs) with bare zigzag edges are antiferromagnetic semiconductors [19].…”