Quantum size effects in layered VX2 (X=S, Se) materials: Manifestation of metal to semimetal or semiconductor transition

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机构：

[1] Wasey, A. H. M. Abdul

[2] Chakrabarty, Soubhik

[3] Das, G.P.

来源：

Das, G.P. (msgpd@iacs.res.in) | 1600年 / American Institute of Physics Inc.卷 / 117期

关键词：

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. © 2015 AIP Publishing LLC;

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Journal article (JA)

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