In situ edge engineering in two-dimensional transition metal dichalcogenides

Xiahan Sang, Xufan Li, Wen Zhao, Jichen Dong, Christopher M. Rouleau, David B. Geohegan, Feng Ding (), Kai Xiao () and Raymond R. Unocic ()
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Xiahan Sang: Oak Ridge National Laboratory
Xufan Li: Oak Ridge National Laboratory
Wen Zhao: Institute for Basic Science (IBS)
Jichen Dong: Institute for Basic Science (IBS)
Christopher M. Rouleau: Oak Ridge National Laboratory
David B. Geohegan: Oak Ridge National Laboratory
Feng Ding: Institute for Basic Science (IBS)
Kai Xiao: Oak Ridge National Laboratory
Raymond R. Unocic: Oak Ridge National Laboratory

Nature Communications, 2018, vol. 9, issue 1, 1-7

Abstract: Abstract 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, we directly image the edge evolution of pores in Mo1−xW x Se2 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. 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 Mo1 − x W x Se2 to achieve desired functionality.

Date: 2018
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DOI: 10.1038/s41467-018-04435-x

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