Quantum chemical simulations of doped ZnO nanowires for photocatalytic hydrogen generation

Zinc oxide (ZnO) is considered in general as a promising material for solar water splitting. Its wurtzite‐structured bulk samples, however, can be considered as active for photocatalytic applications only under UV irradiation, where they possess ∼1% efficiency of sunlight energy conversion due to th...

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Veröffentlicht in:	Physica Status Solidi. B: Basic Solid State Physics 2016-11, Vol.253 (11), p.2120-2128
Hauptverfasser:	Zhukovskii, Yuri F., Piskunov, Sergei, Lisovski, Oleg, Spohr, Eckhard, Evarestov, Robert A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Concentration (composition) doping energy band gap Energy conversion efficiency Energy gaps (solid state) hybrid density functional theory Mathematical analysis Nanowires Photocatalysis Sunlight vacancies wurtzite structure Zinc oxide ZnO
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