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

Wenbin Li and Ju Li ()
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Wenbin Li: Research Laboratory of Electronics, Massachusetts Institute of Technology
Ju Li: Massachusetts Institute of Technology

Nature Communications, 2016, vol. 7, issue 1, 1-8

Abstract: Abstract 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 (

Date: 2016
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DOI: 10.1038/ncomms10843

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