Design of Semiconducting Tetrahedral Alloys and Their Application to Solar Water Splitting
Abstract
Transition metal oxides play important roles as contact and electrode materials, but their use as active layers in solar energy conversion requires achieving semiconducting properties akin to those of conventional semiconductors like Si or GaAs. In particular, efficient bipolar carrier transport is a challenge in these materials. Based on the prediction that a tetrahedral polymorph of MnO should have such desirable semiconducting properties, and the possibility to overcome thermodynamic solubility limits by nonequilibrium thin-film growth, we exploit both structure-property and composition-structure relationships to design and realize novel wurtzite-structure Mn1₋xZnxO alloys. At Zn compositions above x≈0.3, thin films of these alloys assume the tetrahedral wurtzite structure instead of the octahedral rocksalt structure of MnO, thereby enabling semiconductor properties that are unique among transition metal oxides, i.e., a band gap within the visible spectrum, a band-transport mechanism for both electron and hole carriers, electron doping, and a band lineup suitable for solar hydrogen generation. In conclusion, a proof of principle is provided by initial photo-electrocatalytic device measurements, corroborating, in particular, the predicted favorable hole-transport properties of these alloys.
- Authors:
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1182803
- Alternate Identifier(s):
- OSTI ID: 1220582
- Report Number(s):
- NREL/JA-5K00-60832
Journal ID: ISSN 2160-3308; PRXHAE; 021016
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Published Article
- Journal Name:
- Physical Review. X
- Additional Journal Information:
- Journal Name: Physical Review. X Journal Volume: 5 Journal Issue: 2; Journal ID: ISSN 2160-3308
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; materials design; semiconductor oxides; ab initio computation; non-equilibrium materials
Citation Formats
Peng, Haowei, Ndione, Paul F., Ginley, David S., Zakutayev, Andriy, and Lany, Stephan. Design of Semiconducting Tetrahedral Mn 1 ₋ x Zn x O Alloys and Their Application to Solar Water Splitting. United States: N. p., 2015.
Web. doi:10.1103/PhysRevX.5.021016.
Peng, Haowei, Ndione, Paul F., Ginley, David S., Zakutayev, Andriy, & Lany, Stephan. Design of Semiconducting Tetrahedral Mn 1 ₋ x Zn x O Alloys and Their Application to Solar Water Splitting. United States. https://doi.org/10.1103/PhysRevX.5.021016
Peng, Haowei, Ndione, Paul F., Ginley, David S., Zakutayev, Andriy, and Lany, Stephan. Mon .
"Design of Semiconducting Tetrahedral Mn 1 ₋ x Zn x O Alloys and Their Application to Solar Water Splitting". United States. https://doi.org/10.1103/PhysRevX.5.021016.
@article{osti_1182803,
title = {Design of Semiconducting Tetrahedral Mn 1 ₋ x Zn x O Alloys and Their Application to Solar Water Splitting},
author = {Peng, Haowei and Ndione, Paul F. and Ginley, David S. and Zakutayev, Andriy and Lany, Stephan},
abstractNote = {Transition metal oxides play important roles as contact and electrode materials, but their use as active layers in solar energy conversion requires achieving semiconducting properties akin to those of conventional semiconductors like Si or GaAs. In particular, efficient bipolar carrier transport is a challenge in these materials. Based on the prediction that a tetrahedral polymorph of MnO should have such desirable semiconducting properties, and the possibility to overcome thermodynamic solubility limits by nonequilibrium thin-film growth, we exploit both structure-property and composition-structure relationships to design and realize novel wurtzite-structure Mn1₋xZnxO alloys. At Zn compositions above x≈0.3, thin films of these alloys assume the tetrahedral wurtzite structure instead of the octahedral rocksalt structure of MnO, thereby enabling semiconductor properties that are unique among transition metal oxides, i.e., a band gap within the visible spectrum, a band-transport mechanism for both electron and hole carriers, electron doping, and a band lineup suitable for solar hydrogen generation. In conclusion, a proof of principle is provided by initial photo-electrocatalytic device measurements, corroborating, in particular, the predicted favorable hole-transport properties of these alloys.},
doi = {10.1103/PhysRevX.5.021016},
journal = {Physical Review. X},
number = 2,
volume = 5,
place = {United States},
year = {Mon May 18 00:00:00 EDT 2015},
month = {Mon May 18 00:00:00 EDT 2015}
}
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https://doi.org/10.1103/PhysRevX.5.021016
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