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Cited by 274

The DOI matches its Crossref record; 19 of the 19 references it cites were found in a registry or an index.

Wide-band-gap Si in open fourfold-coordinated clathrate structures

Adams, Gary B., O’Keeffe, Michael, Demkov, Alexander A., Sankey, Otto F., Huang, Yin-Min·1994·Physical Review B
DOI 10.1103/physrevb.49.8048
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Abstract

The energetics and band structures of the elemental semiconductor Si in two fourfold-coordinated clathrate structures have been studied. For the Si(34) and Si(46) structures we predict indirect band gaps near 1.9 eV, or 0.7 eV wider than that of Si in the well-known ${\mathit{sp}}^{3}$ diamond structure. We find that the energy differences between the clathrate structures and the diamond structure are about 0.07 eV, which is nearly three times smaller than those for more compact high-pressure structures of Si. The calculations are done using an ab initio tight-binding-like molecular-dynamics method, and further checked by the fully self-consistent plane-wave method. The possible origin of the small energy differences between Si in the clathrate and diamond structures is discussed in terms of strain energy. We compare the results for Si with those for similar structures involving carbon.

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Metadata

Authors
Adams, G. B., O’Keeffe, M., Demkov, A. A., Sankey, O. F., & Huang, Y.-M.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
1994-03-15
Volume
49
Issue
12
Pages
8048-8053
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
DOI
10.1103/physrevb.49.8048
OpenAlex
W2011206139
Cited by
274
References
19
FWCI
11.40
Type
journal article
Language
en
Open access
closed

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