Delafossite-alloy photoelectrodes for PEC hydrogen production: A density functional theory study

Proceedings of SPIE - The International Society for Optical Engineering

Volumn 7770, Issue , 2010, Pages

  Huda, Muhammad N ^a   Yan, Yanfa ^b   Walsh, Aron ^c   Wei, Su Huai ^b   Turner, John A ^b   Al Jassim, Mowafak M ^b  

^a UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; AQUEOUS MEDIA; BAND GAPS; DELAFOSSITES; DIRECT BAND GAP; EFFECTIVE MASS; FUNDAMENTAL BAND GAP; HIGH STABILITY; LOCALIZED IMPURITY; LOW COSTS; MAIN-GROUP ELEMENTS; METAL ELEMENTS; OPTICAL ABSORPTION PROPERTIES; OPTOELECTRONIC PROPERTIES; P-TYPE CONDUCTIVITY; PHOTO-ELECTRODES; SELECTIVE DOPING; SYMMETRY CONSTRAINTS; THEORETICAL STUDY; TRANSITION-METAL OXIDES; WATER-TO-HYDROGEN;

ALLOYING; ALLOYING ELEMENTS; ALLOYS; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTROCHEMICAL PROPERTIES; ELECTRONIC PROPERTIES; HYDROGEN PRODUCTION; NANOTECHNOLOGY; OPTICAL PROPERTIES; SCANDIUM; SCANDIUM COMPOUNDS; SEMICONDUCTOR DOPING; SOLAR POWER GENERATION;

ENERGY GAP;

EID: 77958142651     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.859947     Document Type: Conference Paper

References (17)

1. Khaselev, O., and Turner, J. A., "A Monolithic Photovoltaic- Photoelectrochemical Device for Hydrogen Production via Water Splitting", Science, 280, 425-427 (1998).
2. Lewis, N. S., "Light work with water", Nature 414, 589-590 (2001).
3. Fujishima, A. and Honda, K., "Electrochemical Photolysis of Water at a Semiconductor Electrode" Nature, 238, 37-38 (1972).
4. Rajeshwar, K., "Hydrogen generation at irradiated oxide semiconductor-solution interfaces", J. App. Electro. 37, 765-787 (2007).
5. Bak, T., Nowotny, J., Rekas, M. and Sorrell, C. C., "Photo- electrochemical hydrogen generation from water using solar energy. Materials-related aspects", Int. J. Hydrogen Energy, 27, 991-1022 (2002).
6. Huda, M. N., Walsh, A., Yan, Y., Wei, S.-H. and Al-Jassim, M. M., "Electronic, structural and magnetic effects of 3d transition metals in hematite", J. App. Phys. 107, 123712 (2010).
7. 3 Photoelectrodes: Experiment and Theory", Chem. Mater., 22, 510-517 ( 2010).
8. Ahn, K. S., Yan, Y., Shet, S., Deutsch, T., Turner, J. and Al-Jassim, M., "Enhanced photoelectrochemical responses of ZnO films through Ga and N codoping" Appl. Phys. Lett. 91, 231909 (2007).
9. Huda, M. N., Yan, Y., Wei, S.-H. and Al-Jassim, M. M., "Electronic structure of ZnO:GaN compounds: Asymmetric bandgap engineering", Phys. Rev. B 78, 195204 (2008).
10. 10 Interactions in Solid-State Compounds ", Chem. Mater.,13, 338-344 (2001).
11. 2+x-Application to H2-photo production", Sol. Energy Mater. Sol. Cells 91, 1102-1109 (2007).
12. Nie, X., Wei, S.-H. and Zhang, S. B., "Bipolar Doping and Band-Gap Anomalies in Delafossite Transparent Conductive Oxides", Phys. Rev. Lett. 88, 066405 (2002).
13. Huda, M. N., Yan, Y., Walsh, A., Wei, S.-H. and Al-Jassim, M. M., "Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys", Appl. Phys. Lett. 94, 251907 (2009).
14. Kresse, G. and Furthmüller, J. "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set", Comput. Mater. Sci. 6, 15-50 (1996).
15. Kresse, G. and Furthmüller, J. "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set", Phys. Rev. B 54, 11169-11186 (1996).
16. Huda, M. N., Yan, Y., Walsh, A., Wei, S.-H. and Al-Jassim, M. M., "Group IIIA vs IIIB delafossites: An electronic structure study", Phys. Rev. B, 80, 035205 (2009).
17. Blaha, P., Schwarz, K., Madsen, G. K. H., Kvasnicka, D. and Luitz, J., "WIEN2k, An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties" (Technische Universität Wien, Austria, 2001).