ZnIr2O4: An efficient photocatalyst with Rashba splitting

Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Semiconductor-based photocatalysts nowadays are of central interest for the splitting of water into hydrogen and oxygen. However, the efficiency of the known materials is small for direct utilization of the solar energy. Using first-principles calculations, we show that ZnIr2O4 can overcome this shortage. Modified Becke-Johnson calculations give an indirect band of 2.25 eV, which can be reduced to the visible energy range by S doping. For 25% S doping we find a direct band gap of 1.25 eV and a Rashba spin splitting of 220 meV Å. The valence band edge potential is 2.89 V against the standard hydrogen electrode, which is sufficient for photocatalytic water oxidation and pollutant degradation. The optical absorption of S-doped ZnIr2O4 is strongly enhanced, making the material an efficient photocatalyst for visible light. © 2013 EPLA.
Original languageEnglish (US)
Pages (from-to)37002
JournalEPL (Europhysics Letters)
Issue number3
StatePublished - Nov 29 2013

ASJC Scopus subject areas

  • General Physics and Astronomy


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