3 years ago

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

Metal Templates and Boron Sources Controlling Borophene
Structures: An Ab Initio Study
Eluvathingal D. Jemmis, Naiwrit Karmodak
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b12540

DOI: 10.1021/acs.jpcc.7b12540

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