Show simple item record

dc.contributor.authorSingh, Nirpendra
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T11:35:17Z
dc.date.available2015-08-03T11:35:17Z
dc.date.issued2013-11-29
dc.identifier.citationSingh, N., & Schwingenschlögl, U. (2013). ZnIr 2 O 4  : An efficient photocatalyst with Rashba splitting. EPL (Europhysics Letters), 104(3), 37002. doi:10.1209/0295-5075/104/37002
dc.identifier.issn02955075
dc.identifier.doi10.1209/0295-5075/104/37002
dc.identifier.urihttp://hdl.handle.net/10754/563078
dc.description.abstractSemiconductor-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.
dc.publisherIOP Publishing
dc.titleZnIr2O4: An efficient photocatalyst with Rashba splitting
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalEPL (Europhysics Letters)
kaust.personSingh, Nirpendra
kaust.personSchwingenschlögl, Udo
dc.date.published-online2013-11-29
dc.date.published-print2013-11-01


This item appears in the following Collection(s)

Show simple item record