Castelli I E

Enkovaara J

Falco Hüser

Ivano E Castelli

Juan María García-Lastra

Karsten W Jacobsen

Kristian S Thygesen

Piken A G

Trasatti S

Xu Y

New Journal of Physics

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 G0W0@LDA gaps for 20 previously identified oxides and oxynitrides in the cubic perovskite structure.</p

Castelli, Ivano Eligio

García Lastra, Juan Maria

Hüser, Falco

Thygesen, Kristian Sommer

Jacobsen, Karsten Wedel

Online Research Database In Technology

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

Crossref

http://orbit.dtu.dk/ws/files/59648960/1367_2630_15_10_105026.pdf

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

Abstract

Similar works

Full text

Available Versions

Online Research Database In Technology

Crossref