Abstract
Various stable 2D phosphorus allotropes have been experimentally synthesized or theoretically predicted, such as puckered black α-, puckered blue β-, and buckled ɛ-phosphorene. Here, we present a systematic study of the magnetic properties of ɛ-phosphorene doped with 3d transition-metal (TM) atoms, as well as its gas-sensing capabilities, using first-principles and non-equilibrium Green’s function formalism. Our results show that 3d TM dopants strongly bind onto ɛ-phosphorene. Sc, Ti, V, Cr, Mn, Fe, and Co-doped ɛ-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 ɛ-phosphorene exhibits the highest Curie temperature.
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