Tunable electronic and magnetic properties from structure phase transition of layered vanadium diselenide

Abstract

The atomic geometry, structure stability, electronic and magnetic properties of VSe₂ were systematically investigated based on the density functional theory (DFT). Varying from 3D to 2D four VSe₂ structures, bulk 2H-VSe₂ and 1T-VSe₂, monolayer H-VSe₂ and T-VSe₂ are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe₂ is semimetallic whereas T-VSe₂ is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe₂ transforms to T-VSe₂, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe₂, which suggests potential applications as high-performance functional nanomaterial.

Keywords

density functional theory / vanadium diselenide / structure phase transition / magnetic property

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