Dresden 2020 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: 2D Materials II: Electronic Structure, Excitations, etc. (joint session O/CPP/HL)
CPP 30.7: Talk
Monday, March 16, 2020, 16:45–17:00, WIL C107
Diffusion of magnetic dopants in pristine and defected phosphorene — •Rohit Babar1 and Mukul Kabir1,2 — 1Department of Physics, Indian Institute of Science Education and Research, Pune, India — 2Centre for Energy Science, Indian Institute of Science Education and Research, Pune, India
The incorporation of transition metal atoms is a robust way to imprint magnetism in non-magnetic 2D materials. In this regard, phosphorene has emerged as a versatile host for spintronic applications. Combining first-principles calculations with kinetic Monte Carlo simulations, we study the binding, magnetism, and diffusion of TM (TM = Cr, Fe, Co) atoms in pristine and defected phosphorene. The TM migration is highly anisotropic and favorable along the zigzag axis due to the puckered structure of phosphorene. While TM adsorption on pristine surface induces a local moment, the TM diffusion is uncontrolled at room temperature. We further show that vacancy defects exert an attractive potential beyond 1 nm and act as trapping centers for magnetic dopants. Our findings will assist in overcoming the practical limitations of surface decoration in phosphorene.