Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Structure, Electronic Properties, and Defect Chemistry of Delafossite CuRhO 2 Bulk and Surfaces

Journal Article · · Chemistry of Materials
 [1];  [2];  [3];  [1]
  1. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States
  2. International School for Advanced Studies, Trieste I-34136, Italy
  3. Consiglio Nazionale delle Ricerche-Istituto Officina dei Materiali, c/o SISSA, Trieste 34136, Italy

Not provided.

Research Organization:
Princeton Univ., NJ (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0007347; AC02-05CH11231
OSTI ID:
1977787
Journal Information:
Chemistry of Materials, Vol. 34, Issue 4; ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (63)

Photoelectrochemical cells journal November 2001
Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting journal January 2014
Photoelectrochemical devices for solar water splitting – materials and challenges journal January 2017
Semiconducting materials for photoelectrochemical energy conversion journal January 2016
Theoretical Studies on Anatase and Less Common TiO 2 Phases: Bulk, Surfaces, and Nanomaterials journal May 2014
Theoretical insights into the surface physics and chemistry of redox-active oxides journal May 2020
The Role of Surface Oxygen Vacancies in BiVO 4 journal March 2020
Photoelectrochemical Water Splitting with p‐Type Metal Oxide Semiconductor Photocathodes journal November 2018
Earth-abundant Cu-based metal oxide photocathodes for photoelectrochemical water splitting journal January 2020
Highly active oxide photocathode for photoelectrochemical water reduction journal May 2011
Copper(I)-Based p -Type Oxides for Photoelectrochemical and Photovoltaic Solar Energy Conversion journal August 2016
Electrochemical Synthesis of p-Type CuFeO 2 Electrodes for Use in a Photoelectrochemical Cell journal July 2012
Hole Thermalization Dynamics Facilitate Ultrafast Spatial Charge Separation in CuFeO 2 Solar Photocathodes journal May 2018
Electronic Structure and Performance Bottlenecks of CuFeO 2 Photocathodes journal March 2019
Spray Synthesis of CuFeO 2 Photocathodes and In-Operando Assessment of Charge Carrier Recombination journal May 2021
Pinning of the Fermi Level in CuFeO 2 by Polaron Formation Limiting the Photovoltage for Photochemical Water Splitting journal January 2020
Evaluating Charge Carrier Transport and Surface States in CuFeO 2 Photocathodes journal May 2017
Thermodynamic Stability and Native Point Defects of CuFeO 2 Photocathodes in Dry and Electrochemical Environments journal November 2019
CuFeO2–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction journal February 2021
p -Type CuRhO 2 as a Self-Healing Photoelectrode for Water Reduction under Visible Light journal January 2014
Electronic structure and thermoelectric properties of CuRh 1 − x Mg x O 2 journal September 2009
Correlation in transport coefficients of hole-doped CuRhO 2 single crystals journal March 2019
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO journal October 2017
Optimized norm-conserving Vanderbilt pseudopotentials journal August 2013
Optimization algorithm for the generation of ONCV pseudopotentials journal November 2015
Generalized Gradient Approximation Made Simple journal October 1996
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Hybrid functionals based on a screened Coulomb potential journal May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Wannier90 as a community code: new features and applications journal January 2020
Band structure diagram paths based on crystallography journal February 2017
Optical Properties of Emeraldine Salt Polymers from Ab Initio Calculations:  Comparison with Recent Experimental Data journal March 2007
Optoelectronic properties and color chemistry of native point defects in Al:ZnO transparent conductive oxide journal January 2015
Unraveling the Intercalation Chemistry of Hexagonal Tungsten Bronze and Its Optical Responses journal June 2016
The band structure and optical absorption of hematite (α-Fe 2 O 3 ): a first-principles GW-BSE study journal January 2019
Efficient Method for Modeling Polarons Using Electronic Structure Methods journal June 2020
Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds journal January 2014
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations journal January 2009
Phonons and related crystal properties from density-functional perturbation theory journal July 2001
Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation journal March 2007
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis journal January 2016
Bimetallic phases from reduction of delafossite-type oxides in hydrogen journal February 1989
Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction journal June 2015
Solid-State Chemistry of Cuprous Delafossites: Synthesis and Stability Aspects journal November 2013
The role of phase impurities and lattice defects on the electron dynamics and photochemistry of CuFeO2 solar photocathodes journal August 2019
Electronic band structures and excitonic properties of delafossites: A GW -BSE study journal August 2017
Establishing best practices to model the electronic structure of CuFeO 2 from first principles journal April 2020
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal June 2009
Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights journal January 2010
Conductivity Limits in CuAlO 2 from Screened-Hybrid Density Functional Theory journal October 2010
Understanding the p-type defect chemistry of CuCrO2 journal January 2011
Synthesis of nanocrystalline Cu deficient CuCrO 2 – a high figure of merit p-type transparent semiconductor journal January 2016
Thermoelectric Properties of p-Type Cu 2 O, CuO, and NiO from Hybrid Density Functional Theory journal June 2018
Phase transformations upon doping in WO3 journal June 2017
Reining in dissolved transition-metal ions journal July 2020
Evidence of a cubic iron sub-lattice in t-CuFe2O4 demonstrated by X-ray Absorption Fine Structure journal January 2018
Jahn-Teller effect in high spin d4 and d9 octahedral metal-complexes journal February 2019
Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study journal February 2016
Point defect engineering in thin-film solar cells journal June 2018
Fast Energy Relaxation by Trap States Decreases Electron Mobility in TiO 2 Nanotubes: Time-Domain Ab Initio Analysis journal April 2014
Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics journal May 2017
Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe 2 Monolayers journal May 2019