期刊
JOURNAL OF APPLIED PHYSICS
卷 117, 期 6, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4908114
关键词
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资金
- IBIQuS project
- CSIR fellowship [09/080(0787)/2011-EMR-I]
- Dept. of Atomic Energy, Government of India (DAE)
Most of the two dimensional (2D) transition metal dichalcogenides (TMDC) are nonmagnetic in pristine form. However, 2D pristine VX2 (X = S, Se, Te) materials are found to be ferromagnetic. Using spin polarized density functional theory (DFT) calculations, we have studied the electronic, magnetic, and surface properties of this class of materials in both trigonal prismatic H-and octahedral T-phase. Our calculations reveal that they exhibit materially different properties in those two polymorphs. Most importantly, detailed investigation of electronic structure explored the quantum size effect in H-phase of these materials thereby leading to metal to semimetal (H-VS2) or semiconductor (H-VSe2) transition when downsizing from bilayer to corresponding monolayer. (C) 2015 AIP Publishing LLC.
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