The magnetic, optical and electronic properties of Mn-X(X = O, Se, Te, Po) co-doped MoS2 monolayers via first principle calculation

The magnetic and optical properties studies in monolayer transition-metal dichalcogenides have attracted attention because of the manufacture spintronic, electronic and photonic devices. This paper reported the magnetism and optical properties of Mn-O, Mn-Se, Mn-Te, Mn-Po co-doped MoS2 monolayer systems via first principle calculation, results show Mn-X(X = O, Se, Te and Po) co-doped MoS2 monolayer systems appear half-metal (HM) ferromagnet, their corresponding magnetic moments are 1.06 mu(B), 1.04 mu(B), 1.04 mu(B), 1.03 mu(B), respectively. Co-doped systems have smaller band gaps due to effective charge compensation among Mn-O, Mn-Se, Mn-Te and Mn-Po atoms. According to calculation, we find Mn-O co-doped MoS2 monolayer has the lowest formation energy in four co-doping systems. Thus the Mn-O co-doped MoS2 monolayer has the best stability. The Mn-Se co-doped MoS2 monolayer has the highest static dielectric constants epsilon(1)(w) and epsilon(2) (w), refractive index n(w) and k (w). In energy range of 0 to 1.5 eV, the transmittance of intrinsic MoS2 systemis higher than that of all co-dopedMoS2 systems obtained by absorption coefficient alpha(w).