Stability and bandgaps of layered perovskites for one- and two-photon water splitting

被引：55

作者：

Castelli, Ivano E. ^{[1
]}

Maria Garcia-Lastra, Juan ^{[1
,2
,3
]}

Hueser, Falco ^{[1
]}

Thygesen, Kristian S. ^{[1
]}

Jacobsen, Karsten W. ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[2] Univ Basque Country UPV EHU, Nanobio Spect Grp, E-20018 San Sebastian, Spain

[3] Univ Basque Country UPV EHU, ETSF Sci Dev Ctr, E-20018 San Sebastian, Spain

来源：

NEW JOURNAL OF PHYSICS | 2013年 / 15卷

关键词：

OXIDES;

D O I：

10.1088/1367-2630/15/10/105026

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Direct production of hydrogen from water and sunlight requires stable and abundantly available semiconductors with well positioned band edges relative to the water red-ox potentials. We have used density functional theory (DFT) calculations to investigate 300 oxides and oxynitrides in the Ruddlesden-Popper phase of the layered perovskite structure. Based on screening criteria for the stability, bandgaps and band edge positions, we suggest 20 new materials for the light harvesting photo-electrode of a one-photon water splitting device and 5 anode materials for a two-photon device with silicon as photo-cathode. In addition, we explore a simple rule relating the bandgap of the perovskite to the number of octahedra in the layered structure and the B-metal ion. Finally, the quality of the GLLB-SC potential used to obtain the bandgaps, including the derivative discontinuity, is validated against G(0)W(0)@ LDA gaps for 20 previously identified oxides and oxynitrides in the cubic perovskite structure.

引用

页数：14

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