Abstract
The structural, electronic, and magnetic properties of phosphorene doped with transition‐metal (TM) atoms have been investigated within the framework of density functional theory based on spin‐polarized first‐principles calculations. Strong orbital hybridization is exhibited between TM atoms and P atoms, where covalent bonds form in phosphorene. Except for the Ni atom, the other TM atoms still possess localized magnetic moments. Meanwhile, the TM doping also modulates the electronic structure of phosphorene. A spin‐polarized semiconducting state appears for Mn, Fe, Co, Ni atoms absorbed on monolayer phosphorene, while metallic states appear by doping with V and Cr. Also, in the Mn/Fe/Co doping systems the spin polarization is found to be 100% at the highest occupied molecular orbital (HOMO). In contrast, bilayer phosphorene doped with TM atoms retains its intrinsic semiconducting feature, and the systems with V and Mn interlayer doping show 100% spin polarization at the HOMO level. Whereas, both monolayer and bilayer phosphorene doped with Ni atom exhibit no spin polarization.
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