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Photocatalyst AgInS2 for active overall water-splitting: A first-principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.ORCID iD: 0000-0002-9050-5445
2014 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 591, 189-192 p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure of photocatalyst AgInS2 has been investigated by first-principles calculation. Our results demonstrate that the band edge positions of chalcopyrite and orthorhombic AgInS2 straddle the water redox potentials. From the band offset calculation, we find that Ga-doping of AgInS2 shifts the conduction band minimum upwards, whereas Cu-doping of AgInS2 shifts the valence band maximum upwards. By (Ag,Cu)(In,Ga)S-2 alloying one can thereby tailor both the band edge positions and the band gap energy, and this effect provides an approach to optimize the band properties for overall water splitting.

Place, publisher, year, edition, pages
2014. Vol. 591, 189-192 p.
Keyword [en]
Band edge position, Band gap energy, Conduction-band minimum, First-principles calculation, First-principles study, Redox potentials, Valence-band maximums, Water splitting
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:kth:diva-141059DOI: 10.1016/j.cplett.2013.11.042ISI: 000329210200038ScopusID: 2-s2.0-84890019168OAI: diva2:695683

QC 20140212

Available from: 2014-02-12 Created: 2014-02-07 Last updated: 2014-02-12Bibliographically approved

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