Realization of a half-metallic state on bilayer WSe2 using doping transition metals (Cr, Mn, Fe, Co, Ni) in its interlayer.

The structural, electronic and magnetic properties of Cr, Mn, Fe, Co and Ni-doped bilayer WSe2 are predicted by using first principles calculations. The doped transition-metal (TM) atoms show a covalent-binding with the nearest Se atoms. The calculated electronic structures reveal that the TM Cr, Mn, Fe and Co-doped bilayer WSe2 exhibits a half-metallic character with a 100% spin polarization at the Fermi level, and the reason is ascribed to the strong hybridization peak between the transition metals and the parent W and Se atoms. The Ni-doped bilayer WSe2 is still a semiconductor with nonmagnetism. The Fe-doped system has a robust stability of half-metallicity because there are three connected states peak spanning the Fermi level. The doping of Cr, Mn, Fe and Co atoms leads to a prominent total magnetism (0.93-3.65 [Formula: see text] moment per unit cell), and an induced ∼0.3 [Formula: see text] moment in parent W atoms is found in addition to the main contribution of TM atomic magnetism (0.71-3.33 [Formula: see text] moment per atom). The predicted Cr, Mn, Fe and Co-doped bilayer WSe2 should be the candidate materials for spintronic devices due to their magnetic and half-metallic nature.