Stability and bandgaps of layered perovskites for one- and two-photon water splitting
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...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2013-01-01
|
| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/15/10/105026 |
| _version_ | 1797751797696167936 |
|---|---|
| author | Ivano E Castelli Juan María García-Lastra Falco Hüser Kristian S Thygesen Karsten W Jacobsen |
| author_facet | Ivano E Castelli Juan María García-Lastra Falco Hüser Kristian S Thygesen Karsten W Jacobsen |
| author_sort | Ivano E Castelli |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-12T16:53:46Z |
| format | Article |
| id | doaj.art-8f83bd9d51e845e189a6a8be71d27d5a |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:53:46Z |
| publishDate | 2013-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-8f83bd9d51e845e189a6a8be71d27d5a2023-08-08T11:03:34ZengIOP PublishingNew Journal of Physics1367-26302013-01-01151010502610.1088/1367-2630/15/10/105026Stability and bandgaps of layered perovskites for one- and two-photon water splittingIvano E Castelli0Juan María García-Lastra1Falco Hüser2Kristian S Thygesen3Karsten W Jacobsen4Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark , DK-2800 Kongens Lyngby, DenmarkCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark , DK-2800 Kongens Lyngby, Denmark; Nano-Bio Spectroscopy Group and ETSF Scientific Development Center, University of the Basque Country UPV/EHU , Avenida de Tolosa 72, E-20018 San Sebastian, SpainCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark , DK-2800 Kongens Lyngby, DenmarkCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark , DK-2800 Kongens Lyngby, DenmarkCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark , DK-2800 Kongens Lyngby, DenmarkDirect 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.https://doi.org/10.1088/1367-2630/15/10/105026 |
| spellingShingle | Ivano E Castelli Juan María García-Lastra Falco Hüser Kristian S Thygesen Karsten W Jacobsen Stability and bandgaps of layered perovskites for one- and two-photon water splitting New Journal of Physics |
| title | Stability and bandgaps of layered perovskites for one- and two-photon water splitting |
| title_full | Stability and bandgaps of layered perovskites for one- and two-photon water splitting |
| title_fullStr | Stability and bandgaps of layered perovskites for one- and two-photon water splitting |
| title_full_unstemmed | Stability and bandgaps of layered perovskites for one- and two-photon water splitting |
| title_short | Stability and bandgaps of layered perovskites for one- and two-photon water splitting |
| title_sort | stability and bandgaps of layered perovskites for one and two photon water splitting |
| url | https://doi.org/10.1088/1367-2630/15/10/105026 |
| work_keys_str_mv | AT ivanoecastelli stabilityandbandgapsoflayeredperovskitesforoneandtwophotonwatersplitting AT juanmariagarcialastra stabilityandbandgapsoflayeredperovskitesforoneandtwophotonwatersplitting AT falcohuser stabilityandbandgapsoflayeredperovskitesforoneandtwophotonwatersplitting AT kristiansthygesen stabilityandbandgapsoflayeredperovskitesforoneandtwophotonwatersplitting AT karstenwjacobsen stabilityandbandgapsoflayeredperovskitesforoneandtwophotonwatersplitting |