Quantum size effects in layered VX{sub 2} (X = S, Se) materials: Manifestation of metal to semimetal or semiconductor transition

Journal Article · Sat Feb 14 00:00:00 EST 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4908114· OSTI ID:22413104

Chakrabarty, Soubhik

Most of the two dimensional (2D) transition metal dichalcogenides (TMDC) are nonmagnetic in pristine form. However, 2D pristine VX{sub 2} (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-VS{sub 2}) or semiconductor (H-VSe{sub 2}) transition when downsizing from bilayer to corresponding monolayer.

• OSTI ID: 22413104
• Journal Information: Journal of Applied Physics, Vol. 117, Issue 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
FERROMAGNETIC MATERIALS
LAYERS
PHASE STABILITY
PHASE STUDIES
PHASE TRANSFORMATIONS
SEMICONDUCTOR MATERIALS
SEMIMETALS
SPIN ORIENTATION
SURFACE PROPERTIES
TWO-DIMENSIONAL SYSTEMS
VANADIUM SELENIDES
VANADIUM SULFIDES
VANADIUM TELLURIDES