Tuning electronic, magnetic, and thermoelectric properties of armchair MoSe2 nanoribbons via magnetic doping

Abstract

Transition metal dichalcogenides, such as MoSe2, are one of the most promising platforms in the design of quantum materials, but in most cases their functional potential is strongly restricted by nonmagnetic behavior. Herein, we reveal novel spin-dependent phenomena in armchair MoSe2 nanoribbons enabled by strategic magnetic doping. First-principle calculations, combined with coherent transport theory, evidence that the inclusion of Co, Fe, and Ni atoms at either edge or center sites dramatically changes the electronic and magnetic properties of armchair MoSe2 nanoribbons, spanning from spin-semiconducting to half-metallic and magnetic metallic states. This magnetic portfolio is directly reflected in a rich thermoelectric response for which we predict a remarkably high spin-dependent Seebeck coefficient that exceeds 540 μV∕K and tunable spindependent currents with distinct threshold temperatures. Our study makes magnetic impurity engineering in MoSe2 nanostructures a potent and highly efficient methodology for the design of high-performance spintronic and energy conversion devices.