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Title: Predicted CsSi compound: a promising material for photovoltaic applications
Exploration of photovoltaic materials has received enormous interest for a wide range of both fundamental and applied research. Therefore, in this work, we identify a CsSi compound with a Zintl phase as a promising candidate for photovoltaic material by using a global structure prediction method. Electronic structure calculations indicate that this phase possesses a quasi-direct band gap of 1.45 eV, suggesting that its optical properties could be superior to those of diamond-Si for capturing sunlight from the visible to the ultraviolet range. In addition, a novel silicon allotrope is obtained by removing Cs atoms from this CsSi compound. The superconducting critical temperature ( T c ) of this phase was estimated to be of 9 K in terms of a substantial density of states at the Fermi level. Our findings represent a new promising CsSi material for photovoltaic applications, as well as a potential precursor of a superconducting silicon allotrope.  more » « less
Award ID(s):
1827815
PAR ID:
10197118
Author(s) / Creator(s):
; ; ; ; ; ; ; ; ;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
22
Issue:
20
ISSN:
1463-9076
Page Range / eLocation ID:
11578 to 11582
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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