Density functional theory based calculation of small-polaron mobility in hematite

Adelstein, Nicole; Neaton, Jeffrey B.; Asta, Mark; Jonghe, Lutgard C. De

doi:10.1103/physrevb.89.245115

Cited by 61 publications

(97 citation statements)

References 77 publications

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“…Such calculations, however, are for the moment rather far from routine. The same holds for calculations that aim to model the mobility of free charge carriers [137][138][139][140][141][142][143], which is a crucial property for good photoelectrodes but less relevant for polymeric and nanoparticulate systems where exciton dissociation occurs on the surface, and for calculations that explicitly study the electron/hole transfer between different sub-components of the photocatalyst and the photocatalyst and solution/surface species [99,144].…”

Section: Exciton Dissociation and Electron-hole Separationmentioning

confidence: 99%

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

Guiglion

Berardo

Butchosa

et al. 2016

J. Phys.: Condens. Matter

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In this mini-review, we discuss what insight computational modelling can provide into the working of photocatalysts for solar fuel synthesis and how calculations can be used to screen for new promising materials for photocatalytic water splitting and carbon dioxide reduction. We will extensively discuss the different relevant (material) properties and the computational approaches (DFT, TD-DFT, GW/BSE) available to model them. We illustrate this with examples from the literature, focussing on polymeric and nanoparticle photocatalysts. We finish with a perspective on the outstanding conceptual and computational challenges.

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Section: Exciton Dissociation and Electron-hole Separationmentioning

confidence: 99%

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

Guiglion

Berardo

Butchosa

et al. 2016

J. Phys.: Condens. Matter

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“…α-Fe 2 O 3 (crystallographic cell in Figure 1a) was optimized in the 3 geometry as given by Adelstein et al, 58 using the conventional Anti-Ferromagnetic (AFM) spin configuration, reducing the symmetry to 3. 59 TiO 2 (crystallographic cell in Figure 1b) was optimized in the anatase structure at the same level of theory as in a previous publication.…”

Section: Bulk Properties Of the Semiconductorsmentioning

confidence: 99%

How Should Iron and Titanium be Combined in Oxides to Improve Photoelectrochemical Properties?

et al. 2016

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We discuss here for the first time how to combine iron and titanium metal ions to achieve a high photo-electrochemical activity for TiO 2 -based photo-anodes in water splitting devices. To do so, a wide range of photoelectrode materials with tailored Ti/Fe ratio and element vicinity were synthesized by using the versatility of aqueous sol-gel chemistry in combination with a microwave-assisted crystallization process. At low ferric concentrations, single phase TiO 2 anatase doped with various Fe amounts were prepared. Strikingly, at higher ferric concentrations, propose that the nature of the heterojunction impacts charge carrier recombination. The results presented herein not only answer whether iron and titanium should be combined in the same structure or into heterostructured systems, but also on the importance of the arrangement of ions in the structure to improve the performances of the photoanode.

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“…In the case of α‐Fe 2 O 3 , the small polaron hopping between Fe 2+ and Fe 3+ sites is the dominant cause of electrical conduction . Therefore, the decreased resistivity (or increased conductivity) originates from the extra holes in the Fe 2+ state created by Sn doping.…”

Section: Resultsmentioning

confidence: 99%

“…16,[31][32][33] In the case of a-Fe 2 O 3 , the small polaron hopping between Fe 2+ and Fe 3+ sites is the dominant cause of electrical conduction. 30,33 Therefore, the decreased resistivity (or increased conductivity) originates from the extra holes in the Fe 2+ state created by Sn doping. Interestingly, the resistivity increased slightly (2% compared with the lowest value) with further Sn doping.…”

Section: Resultsmentioning

confidence: 99%

The effect of Fe²⁺ state in electrical property variations of Sn‐doped hematite powders

et al. 2017

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The structural, electrical, and chemical properties of Sn‐doped Fe2O3 powders were investigated. Various quantities of Sn‐doped Fe2O3 powders were synthesized using solid‐state reactions. Rietveld analysis for the powders that were doped below 2% revealed a phase‐pure Sn‐doped Fe2O3 structure (i.e., identical to Fe2O3 structure). Alternatively, the analysis for the powders that were doped more than 3% exhibited secondary phase. The unit cell volume and electrical conductivity of the phase‐pure samples increased with an increase in the doping concentration. X‐ray photoelectron spectroscopy measurements showed an increased Fe2+ state with the increase in Sn doping concentration. Therefore, the improved electrical conductivity and unit cell volume with the increase in doping concentration of the phase‐pure powders might be related to the increased Fe2+ state.

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Density functional theory based calculation of small-polaron mobility in hematite

Cited by 61 publications

References 77 publications

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

How Should Iron and Titanium be Combined in Oxides to Improve Photoelectrochemical Properties?

The effect of Fe²⁺ state in electrical property variations of Sn‐doped hematite powders

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Density functional theory based calculation of small-polaron mobility in hematite

Cited by 61 publications

References 77 publications

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

How Should Iron and Titanium be Combined in Oxides to Improve Photoelectrochemical Properties?

The effect of Fe2+ state in electrical property variations of Sn‐doped hematite powders

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The effect of Fe²⁺ state in electrical property variations of Sn‐doped hematite powders