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Quasi-Freestanding Bilayer Borophene on Ag(111).

Authors :
Xu Y
Xuan X
Yang T
Zhang Z
Li SD
Guo W
Source :
Nano letters [Nano Lett] 2022 Apr 27; Vol. 22 (8), pp. 3488-3494. Date of Electronic Publication: 2022 Mar 26.
Publication Year :
2022

Abstract

The lattice structure of monolayer borophene depends sensitively on the substrate yet is metallic independent of the environment. Here, we show that bilayer borophene on Ag(111) shares the same ground state as its freestanding counterpart that becomes semiconducting with an indirect bandgap of 1.13 eV, as evidenced by an extensive structural search based on first-principles calculations. The bilayer structure is composed of two covalently bonded v <subscript>1/12</subscript> boron monolayers that are stacked in an AB mode. The interlayer bonds not only localize electronic states that are otherwise metallic in monolayer borophene but also in part decouple the whole bilayer from the substrate, resulting in a quasi-freestanding system. More relevant is that the predicted bilayer model of a global minimum agrees well with recently synthesized bilayer borophene on Ag(111) in terms of lattice constant, topography, and moiré pattern.

Details

Language :
English
ISSN :
1530-6992
Volume :
22
Issue :
8
Database :
MEDLINE
Journal :
Nano letters
Publication Type :
Academic Journal
Accession number :
35341246
Full Text :
https://doi.org/10.1021/acs.nanolett.1c05022