Volume 105, Number 3, February 2014
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||24 February 2014|
Investigation on AgGaSe2 for water splitting from first-principles calculations
1 College of Physical Science and Technology, Guangxi University - 530004 Nanning, China
2 Department of Physics and Electronic Sciences, Hunan University of Arts and Science - 415000 Changde, China
3 Department of Materials Science and Engineering, Royal Institute of Technology - SE-100 44 Stockholm, Sweden
4 Department of Physics, University of Oslo - PO Box 1048 Blindern, NO-0316 Oslo, Norway
Received: 7 November 2013
Accepted: 24 January 2014
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)Se2 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.
PACS: 71.20.Nr – Semiconductor compounds / 31.15.ae – Electronic structure and bonding characteristics / 82.45.Vp – Semiconductor materials in electrochemistry
© EPLA, 2014
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