Design of Semiconducting Tetrahedral Mn 1 ₋ x Zn x O Alloys and Their Application to Solar Water Splitting

Peng, Haowei; Ndione, Paul F.; Ginley, David S.; Zakutayev, Andriy; Lany, Stephan

doi:10.1103/PhysRevX.5.021016

Title: Design of Semiconducting Tetrahedral ${Mn}_{1 ₋ x} {Zn}_{x} O$ Alloys and Their Application to Solar Water Splitting

Journal Article · Mon May 18 00:00:00 EDT 2015 · Physical Review. X

DOI:https://doi.org/10.1103/PhysRevX.5.021016· OSTI ID:1182803

Peng, Haowei; Ndione, Paul F.; Ginley, David S.; Zakutayev, Andriy; Lany, Stephan

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 Mn_1₋xZn_xO 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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1182803

Alternate ID(s):: OSTI ID: 1220582

Report Number(s):: NREL/JA-5K00-60832; PRXHAE; 021016

Journal Information:: Physical Review. X, Journal Name: Physical Review. X Vol. 5 Journal Issue: 2; ISSN 2160-3308

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 56 works

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Title: Design of Semiconducting Tetrahedral Mn 1 ₋ x Zn x O Alloys and Their Application to Solar Water Splitting

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Title: Design of Semiconducting Tetrahedral ${Mn}_{1 ₋ x} {Zn}_{x} O$ Alloys and Their Application to Solar Water Splitting