Bishop's hat silicene: a planar square silicon bilayer decorated with adatoms.
Phys Chem Chem Phys
; 23(31): 16942-16947, 2021 Aug 12.
Article
in En
| MEDLINE
| ID: mdl-34338249
ABSTRACT
We investigate a family of free-standing quasi-two-dimensional silicon structures based on a planar square bilayer with adatom decorations. When attached to the bilayer, these adatoms form local reconstructions which resemble either a bishop's hat or elongated square bipyramids. We systematically constructed members of this family via exhaustive enumeration and then studied them using tight-binding and density-functional theory. We find that this geometry contributes significantly to the stability of the resulting structures, with some squared bilayers energetically more stable than the honeycomb bilayers. The most interesting phases were then characterized in more detail, and they all turned out metallic. Finally, we propose the [100] surface of ZrO2 as the most suitable substrate for the synthesis of these two-dimensional phases.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Phys Chem Chem Phys
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2021
Document type:
Article
Affiliation country:
Germany
Publication country:
ENGLAND
/
ESCOCIA
/
GB
/
GREAT BRITAIN
/
INGLATERRA
/
REINO UNIDO
/
SCOTLAND
/
UK
/
UNITED KINGDOM