Magnetic 3d Transition Metal Atomic Chains Modulated by the Intrinsic Valley Structure in MX Monolayer

Abstract

A systematic study of 3d transition metal (TM) atomic chains adsorbed on monolayer MX (M = Si/Ge, X = P/As) by using first‐principle calculations is presented. The results demonstrate that all 3d TMs, except for the fullfilled shell Zn atom, will spontaneously adsorb on the top of the bridge site over the (MM)x bond in the intrinsic valleys of MX monolayer forming atomic chains with sizable adsorption energies. For TMs from Sc to Co, the TM–MX systems exhibit nonzero magnetic moments. The ferromagnetic characters of atomic chains are mainly influenced by the interactions between TMs and X atoms and also M atoms in the valleys of monolayer MX. Furthermore, the magnetism of TM–MX systems with TMs varying from Sc to Zn are maintained under moderate external uniaxial or biaxial strains. The work proposes a new possible route exploiting the intrinsic crystal structure of MX to synthesize ferromagnetic atomic chains. The sizable adsorption energy, high spin polarization, and good flexibility promise TM–MX systems rich potential applications in spintronics and magnetoelectric devices.

Tunable Electronic Properties and Potential Applications of 2D GeP/Graphene van der Waals Heterostructure

“…Furthermore, the 2D ultrathin GeP deposited on Si nanowire is shown to significantly improve the current density for application of solar‐driven water‐splitting. Recent theoretical investigation has proposed that ferromagnetic characters can be introduced to the 2D GeP by 3d transition metal chain adsorption and the spin‐polarized states are robust with respect to the moderate uniaxial and biaxial strain 23. The adatom adsorption on the GeP monolayer can tune its electronic, magnetic, and optical properties 24…”

High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study

“…32 Through absorbing different 3d transition metal (TM) atoms on monolayer MX without magnetic, the corresponding TM-MX shows various magnetic moments, which might have potentials in spintronics and magnetoelectric devices. 33 Moreover, the electronic and optical properties of monolayer MX (M ¼ Si and Ge; X ¼ P and As) can be accurately turned by uniaxial or biaxial strain. [34][35][36][37] Thus, monolayer MX can be a potential candidate in high speed electronic devices and photocatalysis.…”