Magnetic modification of transition-metal-atom–adsorbed blue phosphorus monolayer: A first-principles study

School of Physics, Henan Normal University - Xinxiang, Henan 453600, China

^(a) txwang@htu.edu.cn
^(b) xqdai@htu.cn

Received: 2 February 2020
Accepted: 9 March 2020

Abstract

Based on density functional theory, we systematically studied the electronic and magnetic properties of transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni and Cu atoms) adsorbed on blue phosphorus monolayer by using first-principles calculations. In addition to Ni atoms, the adsorption of Sc, Ti, V, Cr, Mn, Fe, Co and Cu atoms can produce magnetic moments on the blue phosphorus monolayer. The source of the magnetic moment is determined by the hybridization mechanism between the TM atoms and the blue phosphorus monolayer. We also studied the effect of biaxial strain on the magnetism of the blue phosphorus adsorption system. The results show that the magnetic moments of the Ti, V and Cu atoms adsorbed blue phosphorus monolayers are rather sensitive to the strain, and other TM atoms adsorbed blue phosphorus systems will not be affected by the strain. Therefore, blue phosphorus has broad application prospects in nanoelectronics and spintronic devices.