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The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates
Author(s) -
Karmodak Naiwrit,
Jemmis Eluvathingal D.
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201610584
Subject(s) - borophene , boron , materials science , monolayer , ab initio , density functional theory , crystallography , binding energy , atom (system on chip) , phase (matter) , chemical physics , condensed matter physics , molecular physics , computational chemistry , chemistry , nanotechnology , atomic physics , physics , organic chemistry , computer science , embedded system
An electron‐counting strategy starting from magnesium boride was used to show the inevitability of hexagonal holes in 2D borophene. The number (hole density, HD) and distribution of the hexagonal holes determine the binding energy per boron atom in monolayer borophenes. The relationship between binding energy and HD changes dramatically when the borophene is placed on a Ag(111) surface. The distribution of holes in borophenes on Ag(111) surfaces depends on the temperature. DFT calculations show that aside from the previously reported S1 and S2 borophene phases, other polymorphs may also be competitive. Plots of the electron density distribution of the boron sheets suggest that the observed STM image of an S2 phase corresponds to a sheet with a HD of 2/15 instead of a sheet with a HD of 1/5. The hole density and the hole distribution echo the distribution of vacancies and extra occupancies in complex β‐rhombohedral boron.