Two Dimensional Ferromagnetic Semiconductor: Monolayer CrGeS$_3$

Abstract: Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and electronic properties of CrGeS$3$ with the monolayer structures. The comparison of total energy between different magnetic states ensures the ferromagnetic ground state of monolayer CrGeS$_3$. It is also shown that ferromagnetic and semiconducting properties are exhibited in monolayer CrGeS$_3$ with the magnetic moment of 3 $\mu{B}$ for each Cr atom, donated mainly by the intense $dp$$\sigma$-hybridization of Cr $e_g$-S $p$. There are the bandgap of 0.70 eV of spin-up state in the monolayer structure when 0.77 eV in spin-down state. The global gap is 0.34 eV (2.21 eV by using HSE06 functional), which originates from bonding $dp\sigma$ hybridized states of Cr $e_g$-S $p$ and unoccupied Cr $t_{2g}$-Ge $p$ hybridization. Besides, we estimate that the monolayer CrGeS$_3$ possesses the Curie temperature of 161 K by mean-field theory.