Ferromagnetic transition-metal doped ɛ-phosphorene

J Phys Condens Matter. 2023 Jul 13;35(41). doi: 10.1088/1361-648X/ace40f.


Various stable 2D phosphorus allotropes have been experimentally synthesized or theoretically predicted, such as puckered blackα-, puckered blueβ-, and buckledɛ-phosphorene. Here, we present a systematic study of the magnetic properties ofɛ-phosphorene doped with 3dtransition-metal (TM) atoms, as well as its gas-sensing capabilities, using first-principles and non-equilibrium Green's function formalism. Our results show that 3dTM dopants strongly bind ontoɛ-phosphorene. Sc, Ti, V, Cr, Mn, Fe, and Co-dopedɛ-phosphorene exhibit spin polarization with magnetic moments up to 6 µB, stemming from exchange and crystal-field splitting of the 3dorbital. Among them, V-dopedɛ-phosphorene exhibits the highest Curie temperature.

Keywords: Curie temperature; ferromagnetism; gas sensor; phosphorene; spintronics.