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Title: Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles

Applicability of the Ga(Sbx)N1-x alloys for practical realization of photoelectrochemical water splitting is investigated using first-principles density functional theory incorporating the local density approximation and generalized gradient approximation plus the Hubbard U parameter formalism. Our calculations reveal that a relatively small concentration of Sb impurities is sufficient to achieve a significant narrowing of the band gap, enabling absorption of visible light. Theoretical results predict that Ga(Sbx)N1-x alloys with 2-eV band gaps straddle the potential window at moderate to low pH values, thus indicating that dilute Ga(Sbx)N1-x alloys could be potential candidates for splitting water under visible light irradiation.
Authors:
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Publication Date:
OSTI Identifier:
1100449
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 84; Journal Issue: 7; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English