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Title: Visible-light absorption and large band-gap bowing of GaN 1-xSb x from first principles

Applicability of the Ga(Sb x)N 1-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(Sb x)N 1-x alloys with 2-eV band gaps straddle the potential window at moderate to low pH values, thus indicating that dilute Ga(Sb x)N 1-x alloys could be potential candidates for splitting water under visible light irradiation.
Authors:
; ; ; ; ; ;
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics 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
OSTI Identifier:
1100449

Sheetz, R. Michael, Richter, Ernst, Andriotis, Antonis N., Lisenkov, Sergey, Pendyala, Chandrashekhar, Sunkara, Mahendra K., and Menon, Madhu. Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles. United States: N. p., Web. doi:10.1103/PhysRevB.84.075304.
Sheetz, R. Michael, Richter, Ernst, Andriotis, Antonis N., Lisenkov, Sergey, Pendyala, Chandrashekhar, Sunkara, Mahendra K., & Menon, Madhu. Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles. United States. doi:10.1103/PhysRevB.84.075304.
Sheetz, R. Michael, Richter, Ernst, Andriotis, Antonis N., Lisenkov, Sergey, Pendyala, Chandrashekhar, Sunkara, Mahendra K., and Menon, Madhu. 2011. "Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles". United States. doi:10.1103/PhysRevB.84.075304.
@article{osti_1100449,
title = {Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles},
author = {Sheetz, R. Michael and Richter, Ernst and Andriotis, Antonis N. and Lisenkov, Sergey and Pendyala, Chandrashekhar and Sunkara, Mahendra K. and Menon, Madhu},
abstractNote = {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.},
doi = {10.1103/PhysRevB.84.075304},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 7,
volume = 84,
place = {United States},
year = {2011},
month = {8}
}

Works referenced in this record:

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Giant and composition-dependent optical band gap bowing in dilute GaSb1−xNx alloys
journal, April 2006
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  • DOI: 10.1063/1.2196049