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

Karmodak, Naiwrit and Jemmis, Eluvathingal D (2018) Metal Templates and Boron Sources Controlling Borophene Structures: An Ab lnitio Study. In: JOURNAL OF PHYSICAL CHEMISTRY C, 122 (4). pp. 2268-2274.

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Abstract

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 B-12 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.

Item Type:	Journal Article
Publication:	JOURNAL OF PHYSICAL CHEMISTRY C
Publisher:	AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Additional Information:	Copy right for the article belong to AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	22 Mar 2018 13:57
Last Modified:	22 Mar 2018 13:57
URI:	http://eprints.iisc.ac.in/id/eprint/59252

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