First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

The positions of electronic band edges are one important metric for determining a material's capability to function in a solar energy conversion device that produces fuels from sunlight. In particular, the position of the valence band maximum (conduction band minimum) must lie lower (higher) in...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2011-01, Vol.13 (37), p.16644-16654
Main Authors: CASPARY TOROKER, Maytal, KANAN, Dalal K, ALIDOUST, Nima, ISSEROFF, Leah Y, PEILIN LIAO, CARTER, Emily A
Format: Article
Language:English
Subjects:
CATALYSTS
Chemistry
Conduction band
ELECTRODES
ELECTRONIC PRODUCTS
Electronics
Exact sciences and technology
FUELS
General and physical chemistry
MATHEMATICAL ANALYSIS
METHYL ALCOHOL
OXIDES
Photochemistry
Physical chemistry of induced reactions (with radiations, particles and ultrasonics)
SOLAR POWER
Transition metal oxides
VALENCE
Valence band
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The positions of electronic band edges are one important metric for determining a material's capability to function in a solar energy conversion device that produces fuels from sunlight. In particular, the position of the valence band maximum (conduction band minimum) must lie lower (higher) in energy than the oxidation (reduction) reaction free energy in order for these reactions to be thermodynamically favorable. We present first principles quantum mechanics calculations of the band edge positions in five transition metal oxides and discuss the feasibility of using these materials in photoelectrochemical cells that produce fuels, including hydrogen, methane, methanol, and formic acid. The band gap center is determined within the framework of DFT+U theory. The valence band maximum (conduction band minimum) is found by subtracting (adding) half of the quasiparticle gap obtained from a non-self-consistent GW calculation. The calculations are validated against experimental data where possible; results for several materials including manganese(ii) oxide, iron(ii) oxide, iron(iii) oxide, copper(i) oxide and nickel(ii) oxide are presented.
ISSN:1463-9076
1463-9084
DOI:10.1039/c1cp22128k