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

Journal Article · Tue Apr 15 00:00:00 EDT 2014 · AIP Advances

DOI:https://doi.org/10.1063/1.4871080· OSTI ID:22253279

Chakrabarty, Soubhik

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.

• OSTI ID: 22253279
• Journal Information: AIP Advances, Vol. 4, Issue 4; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION
CHEMICAL PROPERTIES
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
MAGNETISM
MOLYBDENUM SELENIDES
SEMICONDUCTOR JUNCTIONS
SEMICONDUCTOR MATERIALS
SOLAR CELLS
SUBSTRATES
TRANSITION ELEMENTS