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Title: Substrate induced modulation of electronic, magnetic and chemical properties of MoSe{sub 2} monolayer

Monolayer of MoSe{sub 2}, having a typical direct band gap of ∼1.5 eV, is a promising material for optoelectronic and solar cell applications. When this 2D semiconductor is supported on transition metal substrates, such as Ni(111) and Cu(111), its electronic structure gets modulated. First principles density functional investigation shows the appearance of de-localized mid-gap states in the density of states. The work function of the semiconductor overlayer gets modified considerably, indicating n-type doping caused by the metal contacts. The charge transfer across the metal-semiconductor junction also significantly enhances the chemical reactivity of the MoSe{sub 2} overlayer, as observed by Hydrogen absorption. Furthermore, for Ni contact, there is a signature of induced magnetism in MoSe{sub 2} monolayer.
Authors:
; ;  [1]
  1. Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata-700032 (India)
Publication Date:
OSTI Identifier:
22253279
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 4; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; CHEMICAL PROPERTIES; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; MAGNETISM; MOLYBDENUM SELENIDES; SEMICONDUCTOR JUNCTIONS; SEMICONDUCTOR MATERIALS; SOLAR CELLS; SUBSTRATES; TRANSITION ELEMENTS