Raman spectra and defect chemical characteristics of Sr(Ti,Fe)O3−y solid solution of bulk pellets vs. thin films

Sediva, Eva; Rupp, Jennifer L. M.

doi:10.1039/d3ta04818g

J. Mater. Chem. A

2023

DOI: 10.1039/d3ta04818g

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Raman spectra and defect chemical characteristics of Sr(Ti,Fe)O_3−y solid solution of bulk pellets vs. thin films

Eva Sediva,

Jennifer L. M. Rupp

Abstract: We measure and interpret Raman spectra of Sr(Ti,Fe)O3−y solid solutions from a defect chemical perspective. We compare single- and polycrystalline thin films as well as bulk pellets as a function of iron content.

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2024

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Cited by 2 publications

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Electric‐Field Control of the Local Thermal Conductivity in Charge Transfer Oxides

Varela‐Domínguez,

Claro,

Vázquez‐Vázquez

et al. 2024

Advanced Materials

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Phonons, the collective excitations responsible for heat transport in crystalline insulating solids, lack electric charge or magnetic moment, which complicates their active control via external fields. This presents a significant challenge in designing thermal equivalents of basic electronic circuit elements, such as transistors or diodes. Achieving these goals requires precise and reversible modification of thermal conductivity in materials. In this work, the continuous tuning of local thermal conductivity in charge‐transfer SrFeO3‐x and La0.6Sr0.4CoO3‐x oxides using a voltage‐biased Atomic Force Microscopy (AFM) tip at room temperature is demonstrated. This method allows the creation of micron‐sized domains with well‐defined thermal conductivity, achieving reductions of up to 50%, measured by spatially resolved Frequency Domain Thermoreflectance (FDTR). By optimizing the oxide's chemical composition, the thermal states remain stable under normal atmospheric conditions but can be reverted to their original values through thermal annealing in air. A comparison between Mott–Hubbard and charge‐transfer oxides reveals the critical role of redox‐active lattice oxygen in ensuring full reversibility of the process. This approach marks a significant step toward fabricating oxide‐based tunable microthermal resistances and other elements for thermal circuits.

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Electric‐Field Control of the Local Thermal Conductivity in Charge Transfer Oxides

Varela‐Domínguez,

Claro,

Vázquez‐Vázquez

et al. 2024

Advanced Materials

View full text Add to dashboard Cite

show abstract

Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors

O’Leary,

Grumet,

Kaiser

et al. 2024

J. Am. Chem. Soc.

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The successful design of solid-state photo-and electrochemical devices depends on the careful engineering of point defects in solid-state ion conductors. Characterization of point defects is critical to these efforts, but the best-developed techniques are difficult and timeconsuming. Raman spectroscopy�with its exceptional speed, flexibility, and accessibility�is a promising alternative. Raman signatures arise from point defects due to local symmetry breaking and structural distortions. Unfortunately, the assignment of these signatures is often hampered by a shortage of reference compounds and corresponding reference spectra. This issue can be circumvented by calculation of defect-induced Raman signatures from first principles, but this is computationally demanding. Here, we introduce an efficient computational procedure for the prediction of point defect Raman signatures in solid-state ion conductors. Our method leverages machinelearning force fields and "atomic Raman tensors", i.e., polarizability fluctuations due to motions of individual atoms. We find that our procedure reduces computational cost by up to 80% compared to existing first-principles frozen-phonon approaches. These efficiency gains enable synergistic computational−experimental investigations, in our case allowing us to precisely interpret the Raman spectra of Sr(Ti 0.94 Ni 0.06 )O 3-δ , a model oxygen ion conductor. By predicting Raman signatures of specific point defects, we determine the nature of dominant defects and unravel impacts of temperature and quenching on in situ and ex situ Raman spectra. Specifically, our findings reveal the temperature-dependent distribution and association behavior of oxygen vacancies and nickel substitutional defects. Overall, our approach enables rapid Raman-based characterization of point defects to support defect engineering in novel solid-state ion conductors.

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Raman spectra and defect chemical characteristics of Sr(Ti,Fe)O_3−y solid solution of bulk pellets vs. thin films

Abstract: We measure and interpret Raman spectra of Sr(Ti,Fe)O3−y solid solutions from a defect chemical perspective. We compare single- and polycrystalline thin films as well as bulk pellets as a function of iron content.

Cited by 2 publications

References 113 publications

Electric‐Field Control of the Local Thermal Conductivity in Charge Transfer Oxides

Electric‐Field Control of the Local Thermal Conductivity in Charge Transfer Oxides

Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors

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