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Fermi Level Engineering of Passivation and Electron Transport Materials for p-Type CuBi₂O₄ Employing a High‐Throughput Methodology

Zhang, Zemin and Lindley, Sarah A. and Guevarra, Dan and Kan, Kevin and Shinde, Aniketa and Gregoire, John M. and Han, Weihua and Xie, Erqing and Haber, Joel A. and Cooper, Jason K. (2020) Fermi Level Engineering of Passivation and Electron Transport Materials for p-Type CuBi₂O₄ Employing a High‐Throughput Methodology. Advanced Functional Materials, 30 (24). Art. No. 2000948. ISSN 1616-301X. doi:10.1002/adfm.202000948.

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Metal oxide semiconductors are promising for solar photochemistry if the issues of excessive charge carrier recombination and material degradation can be resolved, which are both influenced by surface quality and interface chemistry. Coating the semiconductor with an overlayer to passivate surface states is a common remedial strategy but is less desirable than application of a functional coating that can improve carrier extraction and reduce recombination while mitigating corrosion. In this work, a data‐driven materials science approach utilizing high‐throughput methodologies, including inkjet printing and scanning droplet electrochemical cell measurements, is used to create and evaluate multi‐element coating libraries to discover new classes of candidate passivation and electron‐selective contact materials for p‐type CuBi₂O₄. The optimized overlayer (Cu_(1.5)TiO₂) improves the onset potential by 110 mV, the photocurrent by 2.8×, and the absorbed photon‐to‐current efficiency by 15.5% compared to non‐coated photoelectrodes. It is shown that these enhancements are related to reduced surface recombination through passivation of surface defect states as well as improved carrier extraction efficiency through Fermi level engineering. This work presents a generalizable, high‐throughput method to design and optimize passivation materials for a variety of semiconductors, providing a powerful platform for development of high‐performance photoelectrodes for incorporation into solar‐fuel generation systems.

Item Type:Article
Related URLs:
URLURL TypeDescription
Guevarra, Dan0000-0002-9592-3195
Shinde, Aniketa0000-0003-2386-3848
Gregoire, John M.0000-0002-2863-5265
Haber, Joel A.0000-0001-7847-5506
Cooper, Jason K.0000-0002-7953-4229
Additional Information:© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Received: January 31, 2020; Revised: March 17, 2020; Published online: May 4, 2020. Z.Z. and S.A.L. contributed equally to this work. This material was based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of U.S. Department of Energy under Award Number DE‐SC0004993. EDX mapping was performed at the Molecular Foundry, supported by the Office of Science, Office of Basic Energy Science, of the U.S. Department of Energy under Contract No. DE‐AC02‐05CH11231. Z.Z. also acknowledges the Chinese scholarship council (CSC) for providing funding. The authors declare no conflict of interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE‐SC0004993
Department of Energy (DOE)DE‐AC02‐05CH11231
Chinese Scholarship CouncilUNSPECIFIED
Subject Keywords:fermi level engineering; high‐throughput methodology; passivation layer; p‐type semiconductor; solar photochemistry
Issue or Number:24
Record Number:CaltechAUTHORS:20200504-153132620
Persistent URL:
Official Citation:Zhang, Z., Lindley, S. A., Guevarra, D., Kan, K., Shinde, A., Gregoire, J. M., Han, W., Xie, E., Haber, J. A., Cooper, J. K., Fermi Level Engineering of Passivation and Electron Transport Materials for p‐Type CuBi2O4 Employing a High‐Throughput Methodology. Adv. Funct. Mater. 2020, 30, 2000948.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102985
Deposited By: Tony Diaz
Deposited On:04 May 2020 22:45
Last Modified:16 Nov 2021 18:17

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