| Autor: |
Abdelati MA; National Institute of Laser Enhanced Sciences, Cairo University, Giza 12613, Egypt., Maarouf AA; Department of Physics, Faculty of Basic Sciences, The German University in Cairo, New Cairo 13411, Egypt. ahmed.maarouf@guc.edu.eg., Fadlallah MM; Department of Physics, Faculty of Science, Benha University, Benha 13518, Egypt. mohamed.fadlallah@fsc.bu.edu.eg. |
| Abstrakt: |
Monolayer MoSi 2 N 4 (MoSiN) was successfully synthesized last year [Hong et al. , Science 369 , 670 (2020)]. The MoSiN monolayer exhibited semiconducting characteristics and exceptional ambient stability, calling for more studies of its properties. Here, we conduct first-principle calculations to examine the structural, magnetic, and electronic properties of substitutional doping of MoSiN monolayers with transition metals (TM) at the Mo site (TM-MoSiN). We find that the Sc-, Y-, Ti-, and Zr-MoSiN are metallic systems, while Mn-, Tc-, and Ru-MoSiN are n-type conducting. The Fe-MoSiN is a dilute magnetic semiconductor, and the Ni-MoSiN is a metal (or half-metal). The inclusion of spin-orbit coupling turns them into a half-metal and a semimetal, respectively. We also find that the work function of TM-MoSiN and the bond lengths between the TM and neighbor atoms increase as the atomic radius and electronegativity of the TM atom increase, respectively. The Fe-, Co-, and Ni-MoSiN may be used in spintronic devices, while Mn-, Rh- and Pd-MoSiN could be utilized for spin filter applications. |
