Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications
Abstract
Photoelectrochemical fuel generation is a promising route to sustainable liquid fuels produced from water and captured carbon dioxide with sunlight as the energy input. Development of these technologies requires photoelectrode materials that are both photocatalytically active and operationally stable in harsh oxidative and/or reductive electrochemical environments. Such photocatalysts can be discovered based on co-design principles, wherein design for stability is based on the propensity for the photocatalyst to self-passivate under operating conditions and design for photoactivity is based on the ability to integrate the photocatalyst with established semiconductor substrates. Here, we report on the synthesis and characterization of zinc titanium nitride (ZnTiN2) that follows these design rules by having a wurtzite-derived crystal structure and showing self-passivating surface oxides created by electrochemical polarization. The sputtered ZnTiN2 thin films have optical absorption onsets below 2 eV and n-type electrical conduction of 3 S/cm. The band gap of this material is reduced from the 3.36 eV theoretical value by cation-site disorder, and the impact of cation antisites on the band structure of ZnTiN2 is explored using density functional theory. Under electrochemical polarization, the ZnTiN2 surfaces have TiO2- or ZnO-like character, consistent with Materials Project Pourbaix calculations predicting the formation of stable solid phasesmore »
- Authors:
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[1];
[1];
[1];
[1];
[1];
[1];
[1];
[4];
[5];
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[1]
- Materials Chemical and Computational Science Directorate, National Renewable Energy Laboratory, Golden, Colorado 80401, United States
- Materials and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, Department of Materials Science and Engineering, University of California Berkeley, Berkeley, California 94720, United States
- Energy Storage and Distributed Resources Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
- Department of Materials Science and Engineering, University of California Berkeley, Berkeley, California 94720, United States, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
- Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California 91125, United States
- Materials and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, Department of Physics, University of California Berkeley, Berkeley, California 94720, United States, Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, United States
- Materials Chemical and Computational Science Directorate, National Renewable Energy Laboratory, Golden, Colorado 80401, United States, Department of Physics, Colorado School of Mines, Golden, Colorado 80401, United States
- Publication Date:
- Research Org.:
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS); USDOE Office of Science (SC), Workforce Development for Teachers and Scientists (WDTS); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1876936
- Alternate Identifier(s):
- OSTI ID: 1879631; OSTI ID: 1881416; OSTI ID: 1897643
- Report Number(s):
- NREL/JA-5K00-83700
Journal ID: ISSN 0002-7863
- Grant/Contract Number:
- AC02-05-CH11231; AC36-08GO28308; SC0021266; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Name: Journal of the American Chemical Society Journal Volume: 144 Journal Issue: 30; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Cations; Electrical conductivity; Materials; Oxides; Thin films; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 30 DIRECT ENERGY CONVERSION; carbon dioxide reduction; material synthesis; semiconductor discovery; solar fuels
Citation Formats
Greenaway, Ann L., Ke, Sijia, Culman, Theodore, Talley, Kevin R., Mangum, John S., Heinselman, Karen N., Kingsbury, Ryan S., Smaha, Rebecca W., Gish, Melissa K., Miller, Elisa M., Persson, Kristin A., Gregoire, John M., Bauers, Sage R., Neaton, Jeffrey B., Tamboli, Adele C., and Zakutayev, Andriy. Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications. United States: N. p., 2022.
Web. doi:10.1021/jacs.2c04241.
Greenaway, Ann L., Ke, Sijia, Culman, Theodore, Talley, Kevin R., Mangum, John S., Heinselman, Karen N., Kingsbury, Ryan S., Smaha, Rebecca W., Gish, Melissa K., Miller, Elisa M., Persson, Kristin A., Gregoire, John M., Bauers, Sage R., Neaton, Jeffrey B., Tamboli, Adele C., & Zakutayev, Andriy. Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications. United States. https://doi.org/10.1021/jacs.2c04241
Greenaway, Ann L., Ke, Sijia, Culman, Theodore, Talley, Kevin R., Mangum, John S., Heinselman, Karen N., Kingsbury, Ryan S., Smaha, Rebecca W., Gish, Melissa K., Miller, Elisa M., Persson, Kristin A., Gregoire, John M., Bauers, Sage R., Neaton, Jeffrey B., Tamboli, Adele C., and Zakutayev, Andriy. Wed .
"Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications". United States. https://doi.org/10.1021/jacs.2c04241.
@article{osti_1876936,
title = {Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications},
author = {Greenaway, Ann L. and Ke, Sijia and Culman, Theodore and Talley, Kevin R. and Mangum, John S. and Heinselman, Karen N. and Kingsbury, Ryan S. and Smaha, Rebecca W. and Gish, Melissa K. and Miller, Elisa M. and Persson, Kristin A. and Gregoire, John M. and Bauers, Sage R. and Neaton, Jeffrey B. and Tamboli, Adele C. and Zakutayev, Andriy},
abstractNote = {Photoelectrochemical fuel generation is a promising route to sustainable liquid fuels produced from water and captured carbon dioxide with sunlight as the energy input. Development of these technologies requires photoelectrode materials that are both photocatalytically active and operationally stable in harsh oxidative and/or reductive electrochemical environments. Such photocatalysts can be discovered based on co-design principles, wherein design for stability is based on the propensity for the photocatalyst to self-passivate under operating conditions and design for photoactivity is based on the ability to integrate the photocatalyst with established semiconductor substrates. Here, we report on the synthesis and characterization of zinc titanium nitride (ZnTiN2) that follows these design rules by having a wurtzite-derived crystal structure and showing self-passivating surface oxides created by electrochemical polarization. The sputtered ZnTiN2 thin films have optical absorption onsets below 2 eV and n-type electrical conduction of 3 S/cm. The band gap of this material is reduced from the 3.36 eV theoretical value by cation-site disorder, and the impact of cation antisites on the band structure of ZnTiN2 is explored using density functional theory. Under electrochemical polarization, the ZnTiN2 surfaces have TiO2- or ZnO-like character, consistent with Materials Project Pourbaix calculations predicting the formation of stable solid phases under near-neutral pH. These results show that ZnTiN2 is a promising candidate for photoelectrochemical liquid fuel generation and demonstrate a new materials design approach to other photoelectrodes with self-passivating native operational surface chemistry.},
doi = {10.1021/jacs.2c04241},
journal = {Journal of the American Chemical Society},
number = 30,
volume = 144,
place = {United States},
year = {Wed Jul 20 00:00:00 EDT 2022},
month = {Wed Jul 20 00:00:00 EDT 2022}
}
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