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Ab Initio Prediction of Excited-State and Polaron Effects in Transient XUV Measurements of α-Fe 2 O 3

Journal Article · · Journal of the American Chemical Society
DOI:https://doi.org/10.1021/jacs.2c03994· OSTI ID:1978489
 [1];  [2];  [2];  [2];  [2]
  1. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States; OSTI
  2. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States

Not provided.

Research Organization:
California Institute of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0021266
OSTI ID:
1978489
Journal Information:
Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 28 Vol. 144; ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (53)

Bethe-Salpeter equation calculations of core excitation spectra journal March 2011
Efficient Method for Modeling Polarons Using Electronic Structure Methods journal June 2020
High-Resolution X-ray Emission and X-ray Absorption Spectroscopy journal June 2001
Comparative Crystal Chemistry of Dense Oxide Minerals journal January 2000
Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals journal June 2021
Femtosecond M 2,3 -Edge Spectroscopy of Transition-Metal Oxides: Photoinduced Oxidation State Change in α-Fe 2 O 3 journal October 2013
Trapping, self-trapping and the polaron family journal May 2007
Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes journal March 2011
The band structure and optical absorption of hematite (α-Fe 2 O 3 ): a first-principles GW-BSE study journal January 2019
Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials journal June 2019
The insights from X-ray absorption spectroscopy into the local atomic structure and chemical bonding of Metal–organic frameworks journal November 2018
Achieving Surface Sensitivity in Ultrafast XUV Spectroscopy: M 2,3 -Edge Reflection–Absorption of Transition Metal Oxides journal July 2017
Multiplet effects in X-ray spectroscopy journal January 2005
Controlling polaron formation at hematite surfaces by molecular functionalization probed by XUV reflection-absorption spectroscopy journal September 2019
Operando XANES from first-principles and its application to iridium oxide journal January 2020
Surface electron dynamics in hematite (α-Fe 2 O 3 ): correlation between ultrafast surface electron trapping and small polaron formation journal January 2017
Carrier-Specific Femtosecond XUV Transient Absorption of PbI 2 Reveals Ultrafast Nonradiative Recombination journal December 2017
Quasiparticle lifetime broadening in resonant x-ray scattering of NH 4 NO 3 journal July 2016
Identifying the acceptor state in NiO hole collection layers: direct observation of exciton dissociation and interfacial hole transfer across a Fe 2 O 3 /NiO heterojunction journal January 2018
Thermally Activated Optical Absorption into Polaronic States in Hematite journal March 2021
Theory of core-hole effects in 1 s core-level spectroscopy of the first-row elements journal March 2008
Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes journal January 2016
Excitation-wavelength-dependent small polaron trapping of photoexcited carriers in α-Fe2O3 journal July 2017
Imaging Catalytic Activation of CO 2 on Cu 2 O (110): A First-Principles Study journal March 2018
The potential versus current state of water splitting with hematite journal January 2015
High-energy resolution X-ray spectroscopy at actinide M4,5 and ligand K edges: what we know, what we want to know, and what we can know journal January 2022
Using hematite for photoelectrochemical water splitting: a review of current progress and challenges journal January 2016
Density functional theory based calculation of small-polaron mobility in hematite journal June 2014
Demonstration of resonant inelastic x-ray scattering as a probe of exciton-phonon coupling journal December 2018
Layer-resolved ultrafast extreme ultraviolet measurement of hole transport in a Ni-TiO 2 -Si photoanode journal April 2020
Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization journal May 2007
Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients journal August 2015
Polaron-induced phonon localization and stiffening in rutile TiO2 journal November 2017
Optical Absorption and Band Gap Reduction in (Fe 1– x Cr x ) 2 O 3 Solid Solutions: A First-Principles Study journal November 2013
Element-specific electronic and structural dynamics using transient XUV and soft X-ray spectroscopy journal October 2021
Elucidating ultrafast electron dynamics at surfaces using extreme ultraviolet (XUV) reflection–absorption spectroscopy journal January 2018
Ultrafast Electron Trapping and Defect-Mediated Recombination in NiO Probed by Femtosecond Extreme Ultraviolet Reflection–Absorption Spectroscopy journal August 2018
A systematic study of polarons due to oxygen vacancy formation at the rutile TiO 2 (110) surface by GGA + U and HSE06 methods journal October 2012
Hot phonon and carrier relaxation in Si(100) determined by transient extreme ultraviolet spectroscopy journal September 2018
The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges journal October 2010
Efficient implementation of core-excitation Bethe–Salpeter equation calculations journal December 2015
Revealing excitonic processes and chemical bonding in Mo S 2 by x-ray spectroscopy journal September 2018
Ultrafast carrier thermalization and trapping in silicon-germanium alloy probed by extreme ultraviolet transient absorption spectroscopy journal July 2017
Femtosecond tracking of carrier relaxation in germanium with extreme ultraviolet transient reflectivity journal May 2018
Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe 2 with Femtosecond Core-Level Spectroscopy journal October 2020
Sub-100 fs Intersystem Crossing to a Metal-Centered Triplet in Ni(II)OEP Observed with M-Edge XANES journal June 2019
Photoexcited Small Polaron Formation in Goethite (α-FeOOH) Nanorods Probed by Transient Extreme Ultraviolet Spectroscopy journal June 2018
Valence‐to‐core X‐ray emission spectroscopy of Ti, TiO, and TiO 2 by means of a double full‐cylinder crystal von Hamos spectrometer journal December 2018
Toward Establishing Electronic and Phononic Signatures of Reversible Lattice Oxygen Oxidation in Lithium Transition Metal Oxides For Li-Ion Batteries journal May 2020
Small Polarons and Surface Defects in Metal Oxide Photocatalysts Studied Using XUV Reflection–Absorption Spectroscopy journal September 2020
Tracking the Metal-Centered Triplet in Photoinduced Spin Crossover of Fe(phen) 3 2+ with Tabletop Femtosecond M-Edge X-ray Absorption Near-Edge Structure Spectroscopy journal October 2019
Direct and simultaneous observation of ultrafast electron and hole dynamics in germanium journal June 2017
Highly Localized Charge Transfer Excitons in Metal Oxide Semiconductors journal January 2018

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