Ferromagnetic transition-metal doped ɛ-phosphorene

Abstract

Various stable 2D phosphorus allotropes have been experimentally synthesized or theoretically
predicted, such as puckered black α-, blue β-, and buckled ε-phosphorene. Here, we present
a systematic study of the magnetic properties of ε-phosphorene doped with 3d transition-metal
atoms, as well as its gas-sensing capabilities, using a first-principles and non-equilibrium Green’s
function formalism. Our results show that 3d transition-metal dopants strongly bind onto ε-
phosphorene. Sc, Ti, V, Cr, Mn, Fe, and Co-doped ε-phosphorene exhibit spin polarization with
magnetic moments up to 6 μB, stemming from exchange and crystal-field splitting of the 3d orbital.
Among them, V-doped ε-phosphorene exhibits the highest Curie temperature.