In situ edge engineering in two-dimensional transition metal dichalcogenides

Sang, Xiahan; Li, Xufan; Zhao, Wen; Dong, Jichen; Rouleau, Christopher M.; Geohegan, David B.; Ding, Feng; Xiao, Kai; Unocic, Raymond R.

doi:10.1038/s41467-018-04435-x

Title: In situ edge engineering in two-dimensional transition metal dichalcogenides

Journal Article · Thu May 24 00:00:00 EDT 2018 · Nature Communications

DOI:https://doi.org/10.1038/s41467-018-04435-x· OSTI ID:1474652

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
Institute for Basic Science (IBS), Ulsan (Republic of Korea). Center for Multidimensional Carbon Materials (CMCM)
Institute for Basic Science (IBS), Ulsan (Republic of Korea). Center for Multidimensional Carbon Materials (CMCM); Ulsan National Institute of Science and Technology (UNIST), Ulsan (Republic of Korea). School of Materials Science and Engineering

Exerting synthetic control over the edge structure and chemistry of two-dimensional (2D) materials is of critical importance to direct the magnetic, optical, electrical, and catalytic properties for specific applications. Here in this study, we directly image the edge evolution of pores in Mo_1-xW _xSe₂ monolayers via atomic-resolution in situ scanning transmission electron microscopy (STEM) and demonstrate that these edges can be structurally transformed to theoretically predicted metastable atomic configurations by thermal and chemical driving forces. Density functional theory calculations and ab initio molecular dynamics simulations explain the observed thermally induced structural evolution and exceptional stability of the four most commonly observed edges based on changing chemical potential during thermal annealing. Finally, the coupling of modeling and in situ STEM imaging in changing chemical environments demonstrated here provides a pathway for the predictive and controlled atomic scale manipulation of matter for the directed synthesis of edge configurations in Mo_1-x W _x Se₂ to achieve desired functionality.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1474652

Journal Information:: Nature Communications, Vol. 9, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 88 works

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