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Thermal Ripples in Model Molybdenum Disulfide Monolayers
Author(s) -
Remsing Richard C.,
Waghmare Umesh V.,
Klein Michael L.
Publication year - 2017
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201600373
Subject(s) - molybdenum disulfide , monolayer , anharmonicity , chemical physics , molybdenum , thermal , scaling , materials science , molecular dynamics , coupling (piping) , phase (matter) , thermal fluctuations , rippling , nanotechnology , chemistry , condensed matter physics , computational chemistry , thermodynamics , physics , composite material , organic chemistry , geometry , computer science , mathematics , metallurgy , programming language
Molybdenum disulfide (MoS 2 ) monolayers have the potential to revolutionize nanotechnology. To reach this potential, it will be necessary to understand the behavior of this two‐dimensional (2D) material on large length scales and under thermal conditions. Herein, we use molecular dynamics (MD) simulations to investigate the nature of the rippling induced by thermal fluctuations in monolayers of the 2H and 1T phases of MoS 2 . The 1T phase is found to be more rigid than the 2H phase. Both monolayer phases are predicted to follow long wavelength scaling behavior typical of systems with anharmonic coupling between vibrational modes as predicted by classic theories of membrane‐like systems.