Intrinsic magnetism and biaxial strain tuning in two-dimensional metal halides V₃X₈ (X = F, Cl, Br, I) from first principles and Monte Carlo simulation

Abstract

A novel family of two-dimensional (2D) crystalline metal superhalogens V3X8 (X = F, Cl, Br, I) with intrinsic magnetism was predicted using first-principles calculations in the framework of density functional theory (DFT).

Group 11 Transition-Metal Halide Monolayers: High Promises for Photocatalysis and Quantum Cutting

“…A complex and peculiar magnetic phenomenon exists in RuCl 3 . Transition-metal compound V 3 X 8 (X = F, Br, I) monolayer exhibits a fascinating ferromagnetic property with 100% spin polarization . Besides this, the quantum (abnormal) spin Hall effects can be achieved in metal halides, such as Bi 4 F 4 and ZrBr .…”

“…8 Transition-metal compound V 3 X 8 (X = F, Br, I) monolayer exhibits a fascinating ferromagnetic property with 100% spin polarization. 9 Besides this, the quantum (abnormal) spin Hall effects can be achieved in metal halides, such as Bi 4 F 4 10 and ZrBr. 11 Regarding solar energy utilization, the pure 2D binary metal halides that have suitable band gaps and strong light-harvesting ability are not reported except for some ternary carbides 12 and nitrides.…”

Enabling triferroics coupling in breathing kagome lattice Nb3X8 (X = Cl, Br, I) monolayers

“…This unstable paraelectric (PE) phase is named State MID, and this high-symmetry phase presents a stable phase in the V 3 X 8 (X = F, Cl, Br, I) monolayers, which has been reported by firstprinciples calculations. 40 In addition, AIMD simulations of 3 Â 3 Â 1 supercells were performed to evaluate the thermal This journal is © The Royal Society of Chemistry 2023 stabilities of the Nb 3 X 8 monolayers. As shown in Fig.…”

Polymorphism in Post-Dichalcogenide Two-Dimensional Materials

“…However, it may be possible to obtain 2D forms of composition V 3 Y 8 . In particular, a recent computational study by Xiao et al predicted that monolayer V 3 Cl 8 , V 3 Br 8 , and V 3 I 8 are stable, with monolayer V 3 Cl 8 being an intrinsic AFM semiconductor, and monolayer V 3 Br 8 and V 3 I 8 being FM half-metals …”