Theoretical insights into the electronic and magnetic behaviors of the metal substituted 1H-MoS2 systems: Their potential towards CO adsorption and sensing

Substitutional Cu, Ag, Au, Al, Ga, In and Mg doping at Mo sites of 1H-MoS2 are exhaustively investigated by the means of density functional theory. Doping energetics suggest Mg doped systems, although fail to display any magnetic property, are the most favorable. On the other hand, for such Cu doping the maximum amount of spin polarization and a ferromagnetic ground state are observed which are found to arise from strong hybridizations between Cu 3d and S 3p orbitals. Lesser amounts of spin polarization at Fermi level are observed for similar Ag, Au, Al, Ga and In doped systems also. These doped 1H-MoS2 systems, particularly the Cu and In doped configurations are found to be highly suitable for molecular CO adsorption. Only in case of Mg doped 1H-MoS2, CO adsorption with C pointing downward configuration is found to be energetically unlikely. Molecular dynamics calculations were deployed to further probe the stability and temperature dependence of DFT predicted structures. Obtained results indicate such metal doped 1H-MoS2 systems can be utilized as viable measures for CO storage and sensing.