Tailoring optoelectronic properties of monolayer transition metal dichalcogenide through alloying

Abstract

We conducted a methodical investigation of the electronic and optical properties of monolayer transition metal dichalcogenides by employing first principles calculation. We have calculated the lattice constants, bond lengths for MoSe2 and MoTe2 and their alloy Mo (Se0.5Te0.5)2. A details analysis of the band structures indicates that spin—orbit coupling plays an important role making the band gaps to smaller and enhance in electron effective masses. Optical properties acting as imaginary and real parts of dielectric function, have been discussed in consideration of alloying effect. Furthermore, the transport properties of Mo(Se0.5Te0.5)2 alloy monolayer were calculated using the schema of density functional theory mingled to nonequilibrium Green's function approach. We reported the transmission for zero bias and discussed its features in light of the projected local densities of states. The device I-V curves were also reported by discussing the effect of the voltage applied across the metal dichalcogenides electrical devices and the current flowing through it.