Year: 2019
Type: article
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. It is found that the bandgap of spin-up state is 1.01 eV when it is 1.07 eV in spin-down state. The exchange splitting is calculated as 0.67 eV (2.21 eV by HSE06 functional), which originates from bonding hybridized states of Cr e g -S p and unoccupied Cr t 2 g -Ge p hybridization. After that, the comparison of total energy between different magnetic states ensures the ferromagnetic ground state of monolayer CrGeS 3 . The reason of the magnetic states originates mainly from the competition between antiferromagnetic direct neighboring Cr–Cr exchange and ferromagnetic superexchange mediated by S atom. And the results also show the magnetic moment of 6 per unit cell, including two Cr atoms. Besides, we estimate that the monolayer CrGeS 3 possesses the Curie temperature of 161 K by mean-field theory. The results suggest that monolayer CrGeS 3 crystals will possess potential applications in nanoscale spintronics.
Authors: Yulu Ren, Yanfeng Ge, Wenhui Wan, Qiaoqiao Li, Yong Liu
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Awards: G4045413629, G4293486295, G6523256274
OpenAlex ID: W2952294336