Adsorption of metal atoms on MoSi2N4 monolayer: A first principles study.

The magnetic and electronic behaviors of metal atoms adsorbed MoSi 2 N 4 monolayer have been systematically researched by density functional theory. The results reveal that the most stable sites of MoSi 2 N 4 monolayer adsorbed by various metal are diverse. The band structures of the Li–MoSi 2 N 4 system exhibit the nonmagnetic metal behavior, while the Pd–MoSi 2 N 4 , Pt–MoSi 2 N 4 , and Zn–MoSi 2 N 4 systems indicate nonmagnetic semiconductors. Meanwhile, K–MoSi 2 N 4 and Na–MoSi 2 N 4 systems emerge magnetic metal character, and the Ag–MoSi 2 N 4 , Au–MoSi 2 N 4 , Bi–MoSi 2 N 4 , Fe–MoSi 2 N 4 , Mn–MoSi 2 N 4 , Pb–MoSi 2 N 4 , and V–MoSi 2 N 4 systems appear magnetic semiconductor features, while the magnetic moments are 1.00 μ B , 1.00 μ B , 1.00 μ B , 3.00 μ B , 5.87 μ B , 4.26 μ B, 0.37 μ B , 0.52 μ B , 1.94 μ B , 2.86 μ B , 3.85 μ B , and 4.84 μ B , respectively. Furthermore, the charge transfer arises between the metal atoms and MoSi 2 N 4. Importantly, the work function of MoSi 2 N 4 system decreases greatly after metal adsorption, in particular, the work function of Li–MoSi 2 N 4 is lower 74.95% than that of pristine MoSi 2 N 4. Therefore, it indicates that metal atoms adsorbed MoSi 2 N 4 systems can be used to manufacture spintronic and vacuum electron emission nanodevices. [Display omitted] • The Pd–MoSi 2 N 4 , Pt–MoSi 2 N 4 , and Zn–MoSi 2 N 4 systems indicate nonmagnetic semiconductors. • The Ag–MoSi 2 N 4 , Au–MoSi 2 N 4 , Bi–MoSi 2 N 4 , Fe–MoSi 2 N 4 , Mn–MoSi 2 N 4 , Pb–MoSi 2 N 4 , and V–MoSi 2 N 4 systems appear magnetic semiconductor features. • The work function of MoSi 2 N 4 system decreases greatly after metal adsorption, in particular, the work function of Li–MoSi 2 N 4 is lower 74.95% than that of pristine MoSi 2 N 4. [ABSTRACT FROM AUTHOR]