Scaling in Transport Coefficients of Hole-doped CuRhO<sub>2</sub> Single Crystals

Kurita, K.; Sakabayashi, H.; Okazaki, Ryuji

doi:10.7566/jpscp.30.011191

Cited by 3 publications

(3 citation statements)

References 23 publications

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“…For example, the highest hole mobility is predicted for PtO 2 , which also has the largest ω optic . Looking in the experimental literature, there is evidence that several of these candidates are indeed p-type semiconductors, including CuRhO 2 , Li 1– x NbO 2 , and the family of zinc oxypnictides. , …”

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confidence: 99%

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Davies

Savory

Frost

et al. 2019

J. Phys. Chem. Lett.

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Metal oxides can act as insulators, semiconductors or metals depending on their chemical composition and crystal structure. Metal oxide semiconductors, which support equilibrium populations of electron and hole charge carriers, have widespread applications including batteries, solar cells, and display technologies. It is often dicult to predict in advance whether these materials will exhibit localized or delocalized charge carriers upon oxidation or reduction. We combine data from first-principles calculations of the electronic structure and dielectric response of 214 metal oxides to predict the energetic driving force for carrier localization and transport. We assess descriptors based on the carrier e↵ective mass, static polaron binding energy, and Fröhlich electron-phonon coupling. Numerical analysis allows us to assign p and n type transport of a metal oxide to three classes: (i) band transport with high mobility; (ii) small polaron transport with low mobility; and (iii) intermediate behaviour. The results of this classification agree with observations regarding carrier dynamics and lifetimes and are used to predict 10 candidate p-type oxides.

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confidence: 99%

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Davies

Savory

Frost

et al. 2019

J. Phys. Chem. Lett.

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“…3(a). Note that the phonon-drag effect is unlikely to enhance the Seebeck coefficient in the substituted systems, because the substitutions generally suppress the phonon mean free path [55].…”

Section: Resultsmentioning

confidence: 99%

Enhanced Seebeck coefficient through the magnetic fluctuations in Sr$_2$Ru$_{1-x}M_x$O$_4$ ($M = $ Co, Mn)

Yamanaka,

Okazaki,

Yaguchi

2022

Preprint

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The layered perovskite Sr 2 RuO 4 is a most intensively studied superconductor, but its pairing mechanism, which is often coupled intimately with magnetic fluctuations in correlated materials, is still an open question.Here we present a systematic evolution of the Seebeck coefficient in Co-and Mn-substituted Sr 2 RuO 4 single crystals, in which ferromagnetic and antiferromagnetic glassy states respectively emerge in proximity to the superconducting phase of the parent compound. We find that the Seebeck coefficient S divided by temperature T , S /T , shows a maximum near characteristic temperatures seen in the irreversible magnetization M ir in both of the Co-and Mn-substituted crystals, demonstrating both of the ferromagnetic and antiferromagnetic fluctuations to enhance the Seebeck coefficient. Interestingly, S /T increases with lowering temperature in the parent compound, reminiscent of non-Fermi-liquid behavior, indicating an essential role of coexisting ferromagnetic and antiferromagnetic fluctuations for the itinerant electrons in Sr 2 RuO 4 .

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“…It also exhibits an interesting regenerative capability in the presence of O 2 . CuRhO 2 has been widely investigated as a thermoelectric material, because of the unique relationship between its resistivity and Seebeck coefficient with increasing Mg doping concentration. , However, much less is known about the fundamental bulk and surface properties of CuRhO 2 that are relevant to its photocatalytic activity.…”

Section: Introductionmentioning

confidence: 99%

Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO₂ Bulk and Surfaces

et al. 2022

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CuRhO 2 in the delafossite structure is a promising, highly stable photocathode material for solar water splitting, yet the fundamental bulk and surface properties of CuRhO 2 that are relevant to such an application have rarely been studied. In this work, we present a comprehensive computational study of the bulk and majority (001) surface of CuRhO 2 using density functional theory at the meta-GGA and hybrid functional levels. For bulk CuRhO 2 , our results show a significant degree of hybridization between Rh, Cu, and oxygen states near the valence band maximum suggesting a high hole mobility in this material in comparison to other Cu-delafossite oxides. The typical Cu vacancy and Cu antisite defects are predicted to behave as shallow acceptors in bulk CuRhO 2 ; they do not trap charge carriers and should not act as electron− hole recombination centers under photoexcitation. The computed surface stability diagram under vacuum conditions shows that CuRhO 2 (001) typically exposes the Rh/O termination with empty surface states in the lower half of the band gap. Cu antisite defects can however form on this surface, leading to deep hole states that can trap electrons and favor the recombination of photoexcited carriers. Overall, the present results provide fundamental insight into the properties of intrinsic defects in the bulk and at the surface of CuRhO 2 . This knowledge is an essential basis for an investigation of the photo-electrochemical performance of this material.

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Scaling in Transport Coefficients of Hole-doped CuRhO₂ Single Crystals

Cited by 3 publications

References 23 publications

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Enhanced Seebeck coefficient through the magnetic fluctuations in Sr$_2$Ru$_{1-x}M_x$O$_4$ ($M = $ Co, Mn)

Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO₂ Bulk and Surfaces

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Scaling in Transport Coefficients of Hole-doped CuRhO2 Single Crystals

Cited by 3 publications

References 23 publications

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Enhanced Seebeck coefficient through the magnetic fluctuations in Sr$_2$Ru$_{1-x}M_x$O$_4$ ($M = $ Co, Mn)

Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO2 Bulk and Surfaces

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Product

Resources

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Scaling in Transport Coefficients of Hole-doped CuRhO₂ Single Crystals

Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO₂ Bulk and Surfaces