Electronic and magnetic properties of MoTe2 monolayer doped with single and double transition metals: spin density functional theory

Abstract

The spin density functional computations are exploited to determine the electronic and magnetic properties of MoTe2 monolayer doped with single and double transition metal atoms (V, Cr, Mn, Fe and Co). These properties are sensitive with the types and numbers of the doping transition metals. The semiconductors with narrow band gaps are shown in Cr and Co single-doped MoTe2 monolayer. V and Mn single-doped MoTe2 monolayer are metal. Fe single-doped MoTe2 monolayer reveals the half-metallic behaviours with a 100% spin polarization. V and Co provide the first-two lowest formation energies and are used for the co-doping studies. MoTe2 monolayers simultaneously doped with two Co are characterized as half metal, while the others are metal. The p-d and d-d hybridization around the Fermi level introduce the magnetism, called double exchange mechanism.