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Metal Templates and Boron Sources Controlling Borophene Structures: An Ab Initio Study

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Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore-560012, Karnataka India
*(E.D.J.) E-mail: [email protected]
Cite this: J. Phys. Chem. C 2018, 122, 4, 2268–2274
Publication Date (Web):January 23, 2018
Copyright © 2018 American Chemical Society

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    Interlayer binding of 2D borophene phases are determined as a function of hole density (HD) and metal surfaces Cu, Ag, and Au. The Cu surface prefers formation of monolayers whereas the Au surface shows multilayer stacking. Ag surface enables formation of monolayers with higher HD and bilayers for borophenes with lower HD. The growth pattern of bilayers on metal templates are investigated using ab-initio molecular dynamic simulations. Formation of icosahedral B12 clusters and extension to sheets are also studied on Cu surface. Icosahedral sheet formation by boron atom deposition is found to be a thermodynamically unfavorable process on this surface. Thus, structure of borophene phases could also be tuned by modulating the parameters such as boron source or the metal templates, in addition to the substrate temperature and boron atom deposition rate.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.7b12540.

    • Table S1 and S2 giving the lattice mismatch and BE of the boron sheets, respectively, Figures S1–S3 showing the bilayer stacking possibilities, Figure S4 showing the band diagram for α8-AA sheet, Figure S5, showing the PDOS plot of δ6* sheet with and without metal templates, Figures S6–S9 showing molecular dynamic simulations for the finite fragment and extended δ6-AB sheet on Ag and Au surfaces at different time periods, and Figure S10, showing the dynamic simulation of the Ih-B12 sheet on the Cu surface. (PDF)

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