Band Structure Engineering of Semiconductors for Enhanced Photoelectrochemical Water Splitting: The Case of TiO2

Wan Jian Yin, Houwen Tang, Su Huai Wei, Mowafak M. Al-Jassim, John Turner, Yanfa Yan

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332 Scopus Citations

Abstract

Here, we propose general strategies for the rational design of semiconductors to simultaneously meet all of the requirements for a high-efficiency, solar-driven photoelectrochemical (PEC) water-splitting device. As a case study, we apply our strategies for engineering the popular semiconductor, anatase TiO2. Previous attempts to modify known semiconductors such as TiO2 have often focused on a particular individual criterion such as band gap, neglecting the possible detrimental consequence to other important criteria. Density-functional theory calculations reveal that with appropriate donor-acceptor coincorporation alloys with anatase TiO2 hold great potential to satisfy all of the criteria for a viable PEC device. We predict that (Mo, 2N) and (W, 2N) are the best donor-acceptor combinations in the low-alloy concentration regime whereas (Nb, N) and (Ta, N) are the best choice of donor-acceptor pairs in the high-alloy concentration regime.

Original languageAmerican English
Article number045106
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number4
DOIs
StatePublished - 12 Jul 2010

NREL Publication Number

  • NREL/JA-520-49096

Keywords

  • photoelectrochemical (PEC)
  • semiconductors
  • water splitting

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