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Spontaneous Ripple Formation in MoS 2 Monolayers: Electronic Structure and Transport Effects
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.201301492
Subject(s) - monolayer , materials science , molybdenum disulfide , nanoelectronics , density functional theory , conductance , chemical physics , quenching (fluorescence) , ripple , rippling , electron transport chain , molybdenum , electronic structure , band gap , molecular dynamics , nanotechnology , condensed matter physics , molecular physics , computational chemistry , optoelectronics , optics , thermodynamics , chemistry , composite material , fluorescence , power (physics) , physics , biochemistry , computer science , metallurgy , programming language
The spontaneous formation of ripples in molybdenum disulfide (MoS 2 ) monolayers is investigated 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. Significant quenching in electron conductance was also observed. The ripples in the MoS 2 monolayers have an effect on the properties of the material and could impact its application in nanoelectronics.