Halide double perovskites based on combinations of monovalent and trivalent cations have been proposed as promising lead-free alternatives to lead halide perovskites. Among the newly synthesized compounds Cs2BiAgCl6, Cs2BiAgBr6, Cs2SbAgCl6, and Cs2InAgCl6, some exhibit bandgaps in the visible range and all have low carrier effective masses; therefore, these materials constitute potential candidates for various opto-electronic applications. Here, we use first-principles calculations to investigate the electronic properties of the surfaces of these four compounds and determine, for the first time, their ionization potential and electron affinity. We find that the double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 are potentially promising materials for photo-catalytic water splitting, while Cs2InAgCl6 and Cs2SbAgCl6 would require controlling their surface termination to obtain energy levels appropriate for water splitting. The energy of the halogen p orbitals is found to control the conduction band level; therefore, we propose that mixed halides could be used to fine-tune the electronic affinity.
Skip Nav Destination
Article navigation
11 June 2018
Research Article|
June 12 2018
Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting
George Volonakis
;
George Volonakis
1
Department of Materials, University of Oxford
, Parks Road OX1 3PH, Oxford, United Kingdom
Search for other works by this author on:
Feliciano Giustino
Feliciano Giustino
a)
1
Department of Materials, University of Oxford
, Parks Road OX1 3PH, Oxford, United Kingdom
2
Department of Materials Science and Engineering, Cornell University
, Ithaca, New York 14853, USA
Search for other works by this author on:
Appl. Phys. Lett. 112, 243901 (2018)
Article history
Received:
April 13 2018
Accepted:
May 18 2018
Citation
George Volonakis, Feliciano Giustino; Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting. Appl. Phys. Lett. 11 June 2018; 112 (24): 243901. https://doi.org/10.1063/1.5035274
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
Topological and chiral matter—Physics and applications
Maia G. Vergniory, Takeshi Kondo, et al.
Roadmap on photonic metasurfaces
Sebastian A. Schulz, Rupert. F. Oulton, et al.
Feedback cooling of an insulating high-Q diamagnetically levitated plate
S. Tian, K. Jadeja, et al.
Related Content
Structural, electronic and optical studies of Pb-free halide double perovskite Cs2BiAgBr6; an mBJLDA approach
AIP Conf. Proc. (April 2019)
Pb-Free metal halide double perovskite, Cs2SbAgX6, X = I or Cl, with TiO2 nano-particles in solar cell applications
AIP Conf. Proc. (December 2023)
CH3NH3Pb1−xMgxI3 perovskites as environmentally friendly photovoltaic materials
AIP Advances (January 2018)
Electronic structure and stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) vacancy ordered double perovskites
Appl. Phys. Lett. (November 2021)
Oxygen and moisture-induced healing of halide double perovskite surface defects
J. Chem. Phys. (August 2023)