Hydrogenated black phosphorus single layer

• Published in: Physica. E, Low-dimensional systems & nanostructures Vol. 104; pp. 333 - 339
• Main Authors: Moaied, Mohammed, Lim, Young Soo, Hong, Jisang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2018
• Subjects: ab initio; Adsorption; Black phosphorus; Hydrogen; Magnetic properties; ab initio; Adsorption; Hydrogen; Black phosphorus; Magnetic properties
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2018.07.013

Using the first principles calculations, we investigated the physical properties of hydrogenated black phosphorene layer. For a single H adsorption, the P top site became the most stable adsorption position and this impurity adsorption created a broken PP bond. Due to this broken bond, the adsorption of a single hydrogen atom on a phosphorene layer induced a total magnetic moment at about 1.0 μB and that the spin-polarized state was mainly localized around the dangling phosphorus atom. In the hydrogenated system, the hydrogen atoms preferred the different sublattice adsorption at rather short HH inter-atomic distance (∼3.5 Å) while the sublattice dependent formation energy was greatly suppressed at larger than HH distance of 3.5 Å. We obtained that the hydrogenated phosphorene layer displayed an antiferromagnetic state until the HH inter-atomic distance became around 8 Å and the energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) states almost vanished beyond this interatomic distance. This result may suggest that the hydrogenated phosphorene layer system shows an antiferromagnetic state at high H concentration while the exchange coupling is greatly suppressed at low H concentration. Thus, it will be possible to manipulate the magnetic property by applying even small magnetic field at low H concentration and this can feature can be utilized for spintronics applications. •The hydrogen adored on the top site over phosphorene layer.•The adsorption of single H atom induced a local magnetic moment around 1 μB.•The adsorption of 2H atoms displayed an antiferromagnetic state over phosphorene.•The energy difference between FM and AFM states almost vanished at dH-H > 8 Å.