Exceptional Radiation Absorption in a Pentagon-Based Si Allotrope

Excellent photovoltaic performance is predicted in a pentagonal covalent network of Si in a hollow structure exhibiting both thermal and dynamical stability. Consisting of a combination of sp2 and sp3 hybridized Si atomic orbitals, the GW0 computed band structure shows an indirect band gap near the...

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Bibliographic Details
Published in:Nano letters 2021-05, Vol.21 (10), p.4287-4291
Main Authors: Lopez-Bezanilla, Alejandro, Littlewood, Peter B
Format: Article
Language:English
Subjects:
DFT
doping
GW0
magnetic moment
NANOSCIENCE AND NANOTECHNOLOGY
radiation absorption
silicon
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Summary:Excellent photovoltaic performance is predicted in a pentagonal covalent network of Si in a hollow structure exhibiting both thermal and dynamical stability. Consisting of a combination of sp2 and sp3 hybridized Si atomic orbitals, the GW0 computed band structure shows an indirect band gap near the zone edge and also a manifold of directly absorbing transitions at frequencies in the window of visible light, in distinction with conventional Si. Hydrogenation of a single sp2 site is predicted to lead to a robust local magnetic moment. We find a low formation energy at low pressure that is compatible with other experimentally known phases, suggesting that a stable phase might be obtained.
ISSN:1530-6984
1530-6992
DOI:10.1021/acs.nanolett.1c00549