Delafossite-alloy photoelectrodes for PEC hydrogen production: A density functional theory study

Muhammad N. Huda, Yanfa Yan, Aron Walsh, Su Huai Wei, John A. Turner, Mowafak M. Al-Jassim

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Efficient photo-electrochemical (PEC) splitting of water to hydrogen usually requires photoelectrodes to have certain electronic properties. Unfortunately, at present available semiconductors do not meet all these criteria. So, a thorough understanding of band-engineering for mixed alloys is necessary to successfully design these photoelectrodes. Among the semiconductors, transition metal oxides are of particular interest due to their low cost and relatively high stability in aqueous media. Here, we will present a theoretical study of delafossite-alloys for PEC photo-electrodes. Previous studies have indicated that the group IIIA delafossite family (CuMO2, M = Al, Ga, In) do not exhibit direct band gaps. Their fundamental band gaps are significantly smaller than their reported optical band gaps. On the other hand group IIIB delafossite family (CuMO2, M = Sc, Y, La) in general show direct band gaps and, except for CuLaO2, band gaps are above 3.00 eV. However, both of these two families exhibit p-type conductivity. We will show that by appropriate alloying of these two delafossite-families we can tune their band gaps and other opto-electronic properties. These types of alloying are desirable, as these introduce no localized impurity states in the band gap due to isovalent alloying. Also, the electronic effective masses can be lowered by selective doping of main group elements. Finally, it will be discussed that, lowering the symmetry constraints of these alloys would enhance their optical absorption properties. We'll also discuss that alloying with other 3d metal elements may decrease the band gap, but would increase the effective masses of the photo-electrons.

Original languageEnglish
Title of host publicationSolar Hydrogen and Nanotechnology V
DOIs
Publication statusPublished - 2010 Oct 27
EventSolar Hydrogen and Nanotechnology V - San Diego, CA, United States
Duration: 2010 Aug 32010 Aug 5

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
Volume7770
ISSN (Print)0277-786X

Other

OtherSolar Hydrogen and Nanotechnology V
CountryUnited States
CitySan Diego, CA
Period10/8/310/8/5

Fingerprint

hydrogen production
Band Gap
Hydrogen production
Density Functional
Hydrogen
Density functional theory
Energy gap
density functional theory
Alloying
alloying
Effective Mass
Electronic Properties
Chemical elements
Electronic properties
Semiconductors
Semiconductor materials
Metals
electronics
Optical band gaps
Optical Absorption

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering

Cite this

Huda, M. N., Yan, Y., Walsh, A., Wei, S. H., Turner, J. A., & Al-Jassim, M. M. (2010). Delafossite-alloy photoelectrodes for PEC hydrogen production: A density functional theory study. In Solar Hydrogen and Nanotechnology V [77700F] (Proceedings of SPIE - The International Society for Optical Engineering; Vol. 7770). https://doi.org/10.1117/12.859947
Huda, Muhammad N. ; Yan, Yanfa ; Walsh, Aron ; Wei, Su Huai ; Turner, John A. ; Al-Jassim, Mowafak M. / Delafossite-alloy photoelectrodes for PEC hydrogen production : A density functional theory study. Solar Hydrogen and Nanotechnology V. 2010. (Proceedings of SPIE - The International Society for Optical Engineering).
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Huda, MN, Yan, Y, Walsh, A, Wei, SH, Turner, JA & Al-Jassim, MM 2010, Delafossite-alloy photoelectrodes for PEC hydrogen production: A density functional theory study. in Solar Hydrogen and Nanotechnology V., 77700F, Proceedings of SPIE - The International Society for Optical Engineering, vol. 7770, Solar Hydrogen and Nanotechnology V, San Diego, CA, United States, 10/8/3. https://doi.org/10.1117/12.859947

Delafossite-alloy photoelectrodes for PEC hydrogen production : A density functional theory study. / Huda, Muhammad N.; Yan, Yanfa; Walsh, Aron; Wei, Su Huai; Turner, John A.; Al-Jassim, Mowafak M.

Solar Hydrogen and Nanotechnology V. 2010. 77700F (Proceedings of SPIE - The International Society for Optical Engineering; Vol. 7770).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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N2 - Efficient photo-electrochemical (PEC) splitting of water to hydrogen usually requires photoelectrodes to have certain electronic properties. Unfortunately, at present available semiconductors do not meet all these criteria. So, a thorough understanding of band-engineering for mixed alloys is necessary to successfully design these photoelectrodes. Among the semiconductors, transition metal oxides are of particular interest due to their low cost and relatively high stability in aqueous media. Here, we will present a theoretical study of delafossite-alloys for PEC photo-electrodes. Previous studies have indicated that the group IIIA delafossite family (CuMO2, M = Al, Ga, In) do not exhibit direct band gaps. Their fundamental band gaps are significantly smaller than their reported optical band gaps. On the other hand group IIIB delafossite family (CuMO2, M = Sc, Y, La) in general show direct band gaps and, except for CuLaO2, band gaps are above 3.00 eV. However, both of these two families exhibit p-type conductivity. We will show that by appropriate alloying of these two delafossite-families we can tune their band gaps and other opto-electronic properties. These types of alloying are desirable, as these introduce no localized impurity states in the band gap due to isovalent alloying. Also, the electronic effective masses can be lowered by selective doping of main group elements. Finally, it will be discussed that, lowering the symmetry constraints of these alloys would enhance their optical absorption properties. We'll also discuss that alloying with other 3d metal elements may decrease the band gap, but would increase the effective masses of the photo-electrons.

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Huda MN, Yan Y, Walsh A, Wei SH, Turner JA, Al-Jassim MM. Delafossite-alloy photoelectrodes for PEC hydrogen production: A density functional theory study. In Solar Hydrogen and Nanotechnology V. 2010. 77700F. (Proceedings of SPIE - The International Society for Optical Engineering). https://doi.org/10.1117/12.859947