Open AccessSubstrate induced modulation of electronic, magnetic and chemical properties of MoSe2 monolayer
Author(s) -
A. H. M. Abdul Wasey,
Soubhik Chakrabarty,
G. P. Das
Publication year - 2014
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4871080
Subject(s) - overlayer , monolayer , semiconductor , materials science , work function , substrate (aquarium) , band gap , magnetism , density functional theory , electronic structure , doping , transition metal , condensed matter physics , metal , optoelectronics , chemistry , nanotechnology , computational chemistry , oceanography , physics , geology , biochemistry , metallurgy , catalysis
Monolayer of MoSe2, 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 MoSe2 overlayer, as observed by Hydrogen absorption. Furthermore, for Ni contact, there is a signature of induced magnetism in MoSe2 monolayer
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