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Investigation on AgGaSe2 for water splitting from first-principles calculations
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
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2014 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 105, no 3, 37007- p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure of AgGaSe2 has been investigated as a photocatalyst candidate by first-principles calculation. Our results demonstrate that the band edge positions of bulk AgGaSe2 straddle the water redox potentials. From the band offset calculation, we find that Al-doping of AgGaSe2 shifts the conduction band minimum upwards, whereas Cu-doping of AgGaSe2 shifts the valence band maximum upwards. By (Ag, Cu)(Ga, Al)Se-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. Moreover, AgGaSe2 forms a suitable junction with CuGaSe2 with a type-II band offset, which facilitates electron-hole separation. The AgGaSe2 and CuGaSe2 junction can be designed as a tandem photoelectrochemical device to improve the photocatalytic properties of the system.

Place, publisher, year, edition, pages
2014. Vol. 105, no 3, 37007- p.
Keyword [en]
Hydrogen Evolution, Photoelectrochemical Properties, Electronic-Structure, Thin-Films, Semiconductors, Cugase2, Electrodeposition, Performance, Reduction, Alignment
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URN: urn:nbn:se:kth:diva-144564DOI: 10.1209/0295-5075/105/37007ISI: 000332769100027Scopus ID: 2-s2.0-84897742705OAI: oai:DiVA.org:kth-144564DiVA: diva2:714084
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QC 20140425

Available from: 2014-04-25 Created: 2014-04-24 Last updated: 2017-12-05Bibliographically approved

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Persson, Clas

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