Enhanced photoelectrochemical activity for Cu and Ti doped hematite: The first principles calculations
- Key Laboratory for Anisotropy and Texture of Materials (MOE), Northeastern University, Shenyang 110004 (China)
- College of Sciences, Northeastern University, Shenyang 110004 (China)
To improve photoelectrochemical (PEC) activity of hematite, the modification of energy band by doping 3d transition metal ions Cu and Ti into {alpha}-Fe{sub 2}O{sub 3} were studied via the first-principles calculations with density function theory (DFT)+U method. The results show that the band gap of hematite is {approx}2.1 eV and n-type dopant Ti improves the electric conductivity, confirmed by recent experiments. The p-type dopant Cu enhances the utilization ratio of solar energy, shifts both valance, and conduction band edges to a higher energy level, satisfying hydrogen production in the visible light driven PEC water splitting without voltage bias.
- OSTI ID:
- 21518327
- Journal Information:
- Applied Physics Letters, Vol. 98, Issue 11; Other Information: DOI: 10.1063/1.3567766; (c) 2011 American Institute of Physics; ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
COPPER
DENSITY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
ENERGY GAP
ENERGY LEVELS
EV RANGE
FERRITES
HEMATITE
HYDROGEN PRODUCTION
IONS
IRON OXIDES
IRON-ALPHA
PHOTOELECTROCHEMICAL CELLS
SOLAR ENERGY
TITANIUM
TRANSITION ELEMENT COMPOUNDS
WATER
CALCULATION METHODS
CHALCOGENIDES
CHARGED PARTICLES
ELECTRICAL PROPERTIES
ELECTROCHEMICAL CELLS
ELEMENTS
ENERGY
ENERGY RANGE
ENERGY SOURCES
FERRIMAGNETIC MATERIALS
HYDROGEN COMPOUNDS
IRON
IRON COMPOUNDS
IRON ORES
MAGNETIC MATERIALS
MATERIALS
METALS
MINERALS
ORES
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
RENEWABLE ENERGY SOURCES
SIMULATION
TRANSITION ELEMENTS
VARIATIONAL METHODS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
COPPER
DENSITY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
ENERGY GAP
ENERGY LEVELS
EV RANGE
FERRITES
HEMATITE
HYDROGEN PRODUCTION
IONS
IRON OXIDES
IRON-ALPHA
PHOTOELECTROCHEMICAL CELLS
SOLAR ENERGY
TITANIUM
TRANSITION ELEMENT COMPOUNDS
WATER
CALCULATION METHODS
CHALCOGENIDES
CHARGED PARTICLES
ELECTRICAL PROPERTIES
ELECTROCHEMICAL CELLS
ELEMENTS
ENERGY
ENERGY RANGE
ENERGY SOURCES
FERRIMAGNETIC MATERIALS
HYDROGEN COMPOUNDS
IRON
IRON COMPOUNDS
IRON ORES
MAGNETIC MATERIALS
MATERIALS
METALS
MINERALS
ORES
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
RENEWABLE ENERGY SOURCES
SIMULATION
TRANSITION ELEMENTS
VARIATIONAL METHODS