Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of
Authors:
- Wan-Jian YinWYWan-Jian Yin
- Houwen TangHTHouwen Tang
- Su-Huai WeiSWSu-Huai Wei
- Mowafak M. Al-JassimMAMowafak M. Al-Jassim
- John TurnerJTJohn Turner
- Yanfa YanYYYanfa Yan
- 12 July 2010
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 82 (4)
Abstract
Here, we propose general strategies for the rational design of semiconductors to simultaneously meet all of the requirements for a high-efficiency, solar-driven photoelectrochemical (PEC) water-splitting device. As a case study, we apply our strategies for engineering the popular semiconductor, anatase TiO2. Previous attempts to modify known semiconductors such as TiO2 have often focused on a particular individual criterion such as band gap, neglecting the possible detrimental consequence to other important criteria. Density-functional theory calculations reveal that with appropriate donor-acceptor coincorporation alloys with anatase TiO2 hold great potential to satisfy all of the criteria for a viable PEC device. We predict that (Mo, 2N) and (W, 2N) are the best donor-acceptor combinations in the low-alloy concentration regime whereas (Nb, N) and (Ta, N) are the best choice of donor-acceptor pairs in the high-alloy concentration regime.Keywords
This publication has 20 references indexed in Scilit:
- Design of Narrow-Gap: A Passivated Codoping Approach for Enhanced Photoelectrochemical ActivityPhysical Review Letters, 2009
- Carrier concentration tuning of bandgap-reduced p-type ZnO films by codoping of Cu and Ga for improving photoelectrochemical responseJournal of Applied Physics, 2008
- Enhanced photoelectrochemical responses of ZnO films through Ga and N codopingApplied Physics Letters, 2007
- Incident light dependence for photocatalytic degradation of acetaldehyde and acetic acid on S-doped and N-doped TiO2 photocatalystsChemical Physics, 2007
- Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and ApplicationsChemical Reviews, 2007
- Carbon-doped Anatase TiO2 Powders as a Visible-light Sensitive PhotocatalystChemistry Letters, 2003
- Visible-Light Photocatalysis in Nitrogen-Doped Titanium OxidesScience, 2001
- Environmental Applications of Semiconductor PhotocatalysisChemical Reviews, 1995
- The Role of Metal Ion Dopants in Quantum-Sized TiO2: Correlation between Photoreactivity and Charge Carrier Recombination DynamicsThe Journal of Physical Chemistry, 1994
- Electrochemical Photolysis of Water at a Semiconductor ElectrodeNature, 1972