First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization

Inspired by recent experiments on the successful fabrication of monolayer Janus transition-metal dichalcogenides [Lu, A.-Y.; Nat. Nanotechnol. 2017, 12, (8), 744 and ferromagnetic VSe2 [Bonilla, M.; Nat. Nanotechnol. 2018, 13, (4), 289], we predict a highly stable room-temperature ferromagnetic Janus monolayer (VSSe) by density functional theory methods and further confirmed the stability by a global minimum search with the particle-swarm optimization method. The VSSe monolayer exhibits a large valley polarization due to the broken space- and time-reversal symmetry. Moreover, its low symmetry C3v point group results in giant in-plane piezoelectric polarization. Most interestingly, a strain-driven 90° lattice…

• AG
  Australian Government
• SF
  Science Foundation Ireland

  Award: 14/IA/2624
• QU
  Queensland University of Technology
• GO
  Government of Western Australia
• AR
  Australian Research Council

  Award: DP170103598
• NC
  National Cancer Institute