Electronic and magnetic properties of Janus ZrSSe monolayer doped with V impurity and VX3(X = C, N, O, and F) clusters

Abstract In this work, doping with V impurity and VX 3 (X = C, N, O, and F) clusters is proposed to modify the electronic and magnetic properties of Janus ZrSSe monolayer. Pristine ZrSSe monolayer is an indirect-gap semiconductor two-dimensional (2D) material with energy gap of 0.73 eV. This value is reduced to 0.13 eV under effects of single Zr vacancy, which corresponds to the reduction of the order of 82.19%. V impurity magnetizes significantly ZrSSe monolayer, inducing feature-rich magnetic semiconductor nature. Herein, the magnetism with a total magnetic moment of 1.00 μ B is produced mainly by V-3 d orbital. Investigations indicate that the antiferromagnetic state with zero total magnetic moment is stable when V impurities are located close to each other. Further separating impurities causes the antiferromagnetic-to-ferromagnetic state transition, such that a total magnetic moment of 2.00 μ B is obtained. ZrSSe monolayer is metallized by doping with VC 3 , VN 3 and VF 3 clusters. In the first two cases, the non-magnetic nature is preserved. Meanwhile, significant magnetization with a total magnetic moment of 3.00 μ B is achieved by VF 3 cluster substitution. Similarly, VO 3 cluster induces significant magnetic properties in ZrSSe monolayer with a total magnetic moment of 1.00 μ B , which are originated mainly from the antiparallel spin orientation between V atom and Se atoms closest to the doping sites. Herein, VO 3 cluster substitution in ZrSSe monolayer makes new magnetic semiconductor 2D material. The Bader charge analysis indicates that all four clusters attract charge from the host monolayer. Our work may introduce efficient approaches to modify the ZrSSe monolayer electronic and magnetic properties towards spintronic and optoelectronics applications.