Electronic Structure and Performance Bottlenecks of CuFeO2 Photocathodes

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dc.contributor.authorChang-Ming, Jiang
dc.contributor.author. Reyes-Lillo, Sebastian E
dc.contributor.authorLiang, Yufeng
dc.contributor.authorLiu, Yi-Sheng
dc.contributor.authorLiu, Guiji
dc.contributor.authorM. Toma, Francesca
dc.contributor.authorPrendergast, David
dc.contributor.authorD. Sharp, Ian
dc.contributor.authorK. Cooper, Jason
dc.date.accessioned2022-10-17T18:32:32Z
dc.date.available2022-10-17T18:32:32Z
dc.date.issued2019-04
dc.description.abstractThe path to realizing low-cost, stable, and earth-abundant photoelectrodes can be enabled through a detailed understanding of the optoelectronic properties of these materials by combining theory and experimental techniques. Of the limited set of oxide photocathode materials currently available, CuFeO2 has emerged as a promising candidate warranting detailed attention. In this work, highly compact thin films of rhombohedral (3R) CuFeO2 were prepared via reactive co-sputtering. Despite its 1.43 eV indirect band gap, a cathodic photocurrent of 0.85 mA/cm2 was obtained at 0.4 V versus reversible hydrogen electrode in the presence of a sacrificial electron acceptor. This unexpected performance was related to inefficient bulk charge separation because of the ultrafast (<1 ps) self-trapping of photogenerated free carriers. The electronic structure of 3R-CuFeO2 was elucidated through a combination of optical and X-ray spectroscopic techniques and further complemented by first-principles computational methods including a many-body approach for computing the O K-edge X-ray absorption spectrum. Through resonant inelastic X-ray scattering spectroscopy, the visible absorption edges of CuFeO2 were found to correspond to Cu ↠Fe metal-to-metal charge transfer, which exhibits a high propensity toward self-trapping. Findings of the present work enable us to understand the performance bottlenecks of CuFeO2 photocathodes and suggest feasible strategies for improving material limitations. © 2019 American Chemical Society.es
dc.description.sponsorshipIndexación: Scopuses
dc.identifier.citationChemistry of Materials Open AccessVolume 31, Issue 7, Pages 2524 - 25349 April 2019es
dc.identifier.issn08974756
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/24299
dc.language.isoenes
dc.publisherAmerican Chemical Societyes
dc.subjectAbsorption spectroscopy; Charge transfer; Computation theory; Electronic structure; Energy gap; Field emission cathodes; Photocathodes; Reactive sputtering; Sputter deposition; X ray absorption; X ray scatteringes
dc.titleElectronic Structure and Performance Bottlenecks of CuFeO2 Photocathodeses
dc.typeArtículoes
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