Journal
PHYSICAL REVIEW B
Volume 86, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.121204
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Funding
- French ANR [ANR-08-CEXC8-008-01]
- Swiss National Science Foundation
- IDRIS-GENCI in France [x2011096017]
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We present state-of-the-art first-principles calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-film solar cells. These new phases consist of distorted sp(3) silicon networks and have a lower formation energy than other experimentally produced silicon phases. Some of these structures turned out to have quasidirect and dipole-allowed band gaps in the range 0.8-1.5 eV, and to display absorption coefficients comparable with those of chalcopyrites used in thin-film record solar cells.
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