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Transition Metal Monolayers: Spontaneous Ripple Formation in MoS 2 Monolayers: Electronic Structure and Transport Effects (Adv. Mater. 38/2013)
Author(s) -
Miró Pere,
GhorbaniAsl Mahdi,
Heine Thomas
Publication year - 2013
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201370238
Subject(s) - monolayer , molybdenum disulfide , materials science , nanoelectronics , density functional theory , rippling , transition metal , ripple , chemical physics , molecular dynamics , molybdenum , condensed matter physics , nanotechnology , computational chemistry , composite material , thermodynamics , chemistry , organic chemistry , catalysis , physics , power (physics) , computer science , metallurgy , programming language
The spontaneous formation of ripples in molybdenum disulfide (MoS 2 ) monolayers is investigated by Pere Miró and co‐workers on page 5473 via density‐functional‐theory‐based tight‐binding Born–Oppenheimer molecular dynamics. Monolayers with different lengths show spontaneous rippling during the simulations. The density of states reveals a decrease in the bandgap induced by the stretching of the MoS 2 units due to ripple formation. Ripples in the MoS 2 monolayers have an effect on the properties of the material and may impact its application in nanoelectronics.