skip to main content

SciTech ConnectSciTech Connect

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

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.
Authors:
; ;  [1]
  1. Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata-700032 (India)
Publication Date:
OSTI Identifier:
22413104
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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