skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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:
; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1100449
Resource 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
Country of Publication:
United States
Language:
English

Citation Formats

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., 2011. 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. Mon . "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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.84.075304

Save / Share:

Works referenced in this record:

In Situ XRD Studies of ZnO/GaN Mixtures at High Pressure and High Temperature: Synthesis of Zn-Rich (Ga 1− x Zn x )(N 1− x O x ) Photocatalysts
journal, January 2010

  • Chen, Haiyan; Wang, Liping; Bai, Jianming
  • The Journal of Physical Chemistry C, Vol. 114, Issue 4
  • DOI: 10.1021/jp909649n

Overall Water Splitting on (Ga 1 - x Zn x )(N 1 - x O x ) Solid Solution Photocatalyst:  Relationship between Physical Properties and Photocatalytic Activity
journal, November 2005

  • Maeda, Kazuhiko; Teramura, Kentaro; Takata, Tsuyoshi
  • The Journal of Physical Chemistry B, Vol. 109, Issue 43
  • DOI: 10.1021/jp053499y

III−V Nitride Epilayers for Photoelectrochemical Water Splitting:  GaPN and GaAsPN
journal, December 2006

  • Deutsch, Todd G.; Koval, Carl A.; Turner, John A.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 50
  • DOI: 10.1021/jp0652805

The absolute electrode potential: an explanatory note (Recommendations 1986)
journal, January 1986


Codoping: A possible pathway for inducing ferromagnetism in ZnO
journal, November 2008


Molecular dynamics with coupling to an external bath
journal, October 1984

  • Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
  • The Journal of Chemical Physics, Vol. 81, Issue 8
  • DOI: 10.1063/1.448118

Band-Edge Potentials of n-Type and p-Type GaN
journal, January 2003

  • Beach, J. D.; Collins, R. T.; Turner, J. A.
  • Journal of The Electrochemical Society, Vol. 150, Issue 7
  • DOI: 10.1149/1.1577542

Below bandgap optical absorption in tellurium-doped GaSb
journal, July 2005


Band parameters for nitrogen-containing semiconductors
journal, September 2003

  • Vurgaftman, I.; Meyer, J. R.
  • Journal of Applied Physics, Vol. 94, Issue 6
  • DOI: 10.1063/1.1600519

First-Principles Studies of the Structural and Electronic Properties of the (Ga 1 - x Zn x )(N 1 - x O x ) Solid Solution Photocatalyst
journal, March 2008

  • Jensen, Lin Lin; Muckerman, James T.; Newton, Marshall D.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 9
  • DOI: 10.1021/jp073554y

First-principles simulation: ideas, illustrations and the CASTEP code
journal, March 2002

  • Segall, M. D.; Lindan, Philip J. D.; Probert, M. J.
  • Journal of Physics: Condensed Matter, Vol. 14, Issue 11
  • DOI: 10.1088/0953-8984/14/11/301

Band gap reduction in GaNSb alloys due to the anion mismatch
journal, September 2005

  • Veal, T. D.; Piper, L. F. J.; Jollands, S.
  • Applied Physics Letters, Vol. 87, Issue 13
  • DOI: 10.1063/1.2058224

Growth of dilute GaNSb by plasma-assisted MBE
journal, May 2005


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


Electronic structure of ZnO:GaN compounds: Asymmetric bandgap engineering
journal, November 2008


Band anticrossing in highly mismatched III V semiconductor alloys
journal, July 2002


Fundamental energy gap of GaN from photoluminescence excitation spectra
journal, July 1974


Growth of dilute GaSbN layers by liquid-phase epitaxy
journal, December 2006


Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO
journal, June 2008


Nitrogen incorporation and optical studies of GaAsSbN∕GaAs single quantum well heterostructures
journal, September 2007

  • Nunna, Kalyan; Iyer, S.; Wu, L.
  • Journal of Applied Physics, Vol. 102, Issue 5
  • DOI: 10.1063/1.2777448

Photocatalyst releasing hydrogen from water
journal, March 2006

  • Maeda, Kazuhiko; Teramura, Kentaro; Lu, Daling
  • Nature, Vol. 440, Issue 7082
  • DOI: 10.1038/440295a

Giant and composition-dependent optical band gap bowing in dilute GaSb1−xNx alloys
journal, April 2006

  • Belabbes, A.; Ferhat, M.; Zaoui, A.
  • Applied Physics Letters, Vol. 88, Issue 15, Article No. 152109
  • DOI: 10.1063/1.2196049

Nature of the fundamental band gap in GaNxP1−x alloys
journal, May 2000

  • Shan, W.; Walukiewicz, W.; Yu, K. M.
  • Applied Physics Letters, Vol. 76, Issue 22
  • DOI: 10.1063/1.126597

Universal alignment of hydrogen levels in semiconductors, insulators and solutions
journal, June 2003