Ferroelasticity and domain physics in two-dimensional transition metal dichalcogenide monolayers

Li, Wenbin; Li, Ju

doi:10.1038/ncomms10843

Title: Ferroelasticity and domain physics in two-dimensional transition metal dichalcogenide monolayers

Journal Article · Wed Feb 24 00:00:00 EST 2016 · Nature Communications

DOI:https://doi.org/10.1038/ncomms10843· OSTI ID:1253378

Li, Wenbin ^[1]; Li, Ju ^[1]

Massachusetts Institute of Technology, Cambridge, MA (United States)

Monolayers of transition metal dichalcogenides can exist in several structural polymorphs, including 2H, 1T and 1T'. The low-symmetry 1T' phase has three orientation variants, resulting from the three equivalent directions of Peierls distortion in the parental 1T phase. Using first-principles calculations, we predict that mechanical strain can switch the relative thermodynamic stability between the orientation variants of the 1T' phase. We find that such strain-induced variant switching only requires a few percent elastic strain, which is eminently achievable experimentally with transition metal dichalcogenide monolayers. Calculations indicate that the transformation barrier associated with such variant switching is small (<0.2 eV per chemical formula unit), suggesting that strain-induced variant switching can happen under laboratory conditions. Furthermore, monolayers of transition metal dichalcogenides with 1T' structure therefore have the potential to be ferroelastic and shape memory materials with interesting domain physics.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Excitonics (CE)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001088

OSTI ID:: 1253378

Journal Information:: Nature Communications, Vol. 7; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 125 works

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