A study on monolayer MoS2 doping at the S site via the first principle calculations

Through the first principle calculation, electronic properties of monolayer MoS₂ doped with single, double, triple and tetra-atoms of P, Cl, O, Se at the surface S site are discussed. Among the substitutional dopant, our calculation results show that when P atoms are doped on a monolayer MoS₂, a shift in the Fermi energy into the valence band is observed, making the system p-type. Meanwhile, band gap gradually decreases as increasing the number of P atoms. On the contrary, Cl is identified as a suitable n-type dopant. It is observed that Cl for initial three dopant behaved as magnetic and afterwards returned to non-magnetic behavior. The band gap of the Cl doped system is also dwindling gradually. Finally, O and Se doped systems have little effect on electronic properties near band gap. Such doping method at the S site, and the TDOS and PDOSs of each doping system provide a detailed of understanding toward working mechanism of the doped and the intrinsic semiconductors. This doping model opens up an avenue for further clarification in the doping systems as well as other dopant using this method.