Effect of NM (B, C, N, O and F) doping and Fe-NM co-doping on structure, electronic and magnetic properties of monolayer 2H-MoTe2: A first principle investigation

Exploring magnetism in two-dimensional transition-metal dichalcogenides (TMDs) has gained a plethora of interest in recent times. Herein, employing spin-polarized density functional theory, we looked into the effect of non-metal doping (B, C, N, O, and F) and Fe-non metal co-doping on structure, electronic, and magnetic properties of 2H-MoTe2 to identify new promising configurations for spin-based device applications. For non-metal doping, the results depict that B, N, and F-doped systems are magnetic, and the N-doped system shows magnetic-semiconducting behavior. The half-metallic Fe-doped MoTe2 transforms into a magnetic semiconductor upon co-doping. The structural distortion around the Fe atoms modifies the crystal field splitting, resulting in triply degenerate a1 and singly degenerate a2 and a3 states. Uncompensated electrons in the co-doped system and hybridization between Fe and NM atom modifies the magnetic properties of monolayer MoTe2. Competition between crystal field splitting and intra-atomic Hund's exchange splitting determines the magnetic moment. Due to charge compensation, C-doped and Fe-C co-doped systems are non-magnetic. N-doped and Fe-N co-doped MoTe2 exhibit long-range magnetic ordering. Formation energy calculations revealed that the co-doped configurations are easily attainable in experiments compared to non-metal doped systems. The results open up a robust way to realize 2H-MoTe2 based spintronic devices.