TY - JOUR
T1 - Theoretical study on cation codoped SrTiO3 photocatalysts for water splitting
AU - Fadlallah, M. M.
AU - Shibl, M. F.
AU - Vlugt, T. J. H.
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: M. M. Fadlallah thanks A. A. Maarouf and U. Eckern for fruitful discussions. This work was supported by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputing facilities, with financial support from the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (Netherlands Organization for Scientific Research, NWO). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2018
Y1 - 2018
N2 - The large band gap of SrTiO3 is disadvantageous for photocatalytic applications. We therefore study cation codoping to modify the size of the band gap and extend the absorption to visible light. We identify efficient codoping schemes that guarantee charge compensation to avoid creation of localized states. Using the Heyd–Scuseria–Ernzerhof hybrid functional, we analyze the crystal and electronic structures as well as the optical properties. It is found that (Nb/Ta, Ga/In) codoping does not reduce the band gap, in contrast to (Mo/W, Zn/Cd) codoping. The position of the conduction band edge after (Mo, Cd) codoping impedes a high photocatalytic efficiency, whereas (Mo/W, Zn) and (W, Cd) codoping are found to be favorable.
AB - The large band gap of SrTiO3 is disadvantageous for photocatalytic applications. We therefore study cation codoping to modify the size of the band gap and extend the absorption to visible light. We identify efficient codoping schemes that guarantee charge compensation to avoid creation of localized states. Using the Heyd–Scuseria–Ernzerhof hybrid functional, we analyze the crystal and electronic structures as well as the optical properties. It is found that (Nb/Ta, Ga/In) codoping does not reduce the band gap, in contrast to (Mo/W, Zn/Cd) codoping. The position of the conduction band edge after (Mo, Cd) codoping impedes a high photocatalytic efficiency, whereas (Mo/W, Zn) and (W, Cd) codoping are found to be favorable.
UR - http://hdl.handle.net/10754/630655
UR - https://pubs.rsc.org/en/content/articlehtml/2018/ta/c8ta09022j
UR - http://www.scopus.com/inward/record.url?scp=85058152830&partnerID=8YFLogxK
U2 - 10.1039/c8ta09022j
DO - 10.1039/c8ta09022j
M3 - Article
SN - 2050-7488
VL - 6
SP - 24342
EP - 24349
JO - Journal of Materials Chemistry A
JF - Journal of Materials Chemistry A
IS - 47
ER -