Ab initio modeling of water-semiconductor interfaces for photocatalytic water splitting: Role of surface oxygen and hydroxyl

Journal of Photonics for Energy

Volumn 1, Issue 1, 2011, Pages

  Wood, Brandon C ^a   Ogitsu, Tadashi ^a   Schwegler, Eric ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Hydrogen production; III V semiconductors; Indium phosphide; Photoelectrochemical

Indexed keywords

AB INITIO; AB INITIO MODELING; CHEMICAL ACTIVITIES; DYNAMICS SIMULATION; II-IV SEMICONDUCTORS; INP; INTERFACIAL WATER MOLECULES; MOLECULAR DYNAMICS SIMULATIONS; OH GROUP; OXYGEN BONDS; PHOTOCATALYTIC WATER SPLITTING; PHOTOELECTROCHEMICALS; REACTION DYNAMICS; SURFACE HYDROXYL GROUPS; SURFACE OXYGEN; TOTAL-ENERGY CALCULATIONS; WATER DISSOCIATION; WATER INTERFACE;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; DYNAMICS; ELECTROCHEMISTRY; HYDROGEN BONDS; HYDROGEN PRODUCTION; INDIUM PHOSPHIDE; TOPOLOGY;

MOLECULAR OXYGEN;

EID: 84870591949     PISSN: None     EISSN: 19477988     Source Type: Journal    
DOI: 10.1117/1.3625563     Document Type: Article

References (28)

1. U. S. Department of Energy, "New science for a secure and sustainable energy future", DOE BESAC Report (2008).
2. A. Fujishima and K. Honda, "Electrochemical photolysis of water at a semiconductor electrode", Nature 238, 37-38 (1972).
3. N. S. Lewis and D. G. Nocera, "Powering the planet: Chemical challenges in solar energy utilization", Proc. Natl. Acad. Sci. USA 103, 15729-15735 (2006). (Pubitemid 44657536)
4. J. Turner, G. Sverdrup, M. K. Mann, P.-C. Maness, B. Kroposki, M. Ghirardi, R. J. Evans, and D. Blake, "Renewable hydrogen production", Int. J. Energy Res. 32, 379-407 (2008). (Pubitemid 351516696)
5. O. Khaselev, J. A. Turner, "A monolithic photovoltaic- photoelectrochemical device for hydrogen production via water splitting", Science 280, 425-427 (1998). (Pubitemid 28208162)
6. S. Menezes, B. Miller, and K. J. Bachmann, "Electrodissolution and passivation phenomena in III-V semiconducting compounds", J. Vac. Sci. Technol. B 1, 48-53 (1983). (Pubitemid 13556518)
7. H. J. Lewerenz and K. H. Schulte, "Combined photoelectrochemical conditioning and surface analysis of InP photocathodes: II. photoelectron spectroscopy", Electrochem. Acta 47, 2639-2651 (2002). (Pubitemid 34704263)
8. J. Vigneron, M. Herlem, E. M. Khoumri, and A. Etcheberry, "Cathodic decomposition of InP studied by XPS", Appl. Surf. Sci. 201, 51-55 (2002). (Pubitemid 35344713)
9. A. Heller, "Hydrogen-evolving solar cells", Science 223, 1141-1148 (1984).
10. W. E. Spicer, I. Lindau, P. Skeath, C. Y. Su, and P. Chye, "Unified mechanism for Schottkybarrier formation and III-V oxide interface states", Phys. Rev. Lett. 44, 420-423 (1980).
11. H. J. Lewerenz, D. E. Aspnes, B. Miller, D. L. Malm, and A. Heller, "Semiconductor interface characterization in photoelectrochemical solar cells: the p-InP (111) A face", J. Am. Chem. Soc. 104, 3325-3329 (1982).
12. N. Gayathri, S. Izvekov, and G. A. Voth, "Ab initio molecular dynamics simulation of the H/InP (100)-water interface", J. Chem. Phys. 117, 872-884 (2002).
13. A. Heller, B. Miller, H. J. Lewerenz, and K. J. Bachmann, "An efficient photocathode for semiconductor liquid junction cells: 9.4% solar conversion efficiency with p-InP/VCl3-VCl2-HCl/C", J. Am. Chem. Soc. 102, 6555-6556 (1980).
14. P. Giannozzi, et al., "QUANTUMESPRESSO: a modular and open-source software project for quantum simulations of materials", J. Phys. Condens. Matter 21, 395502 (2009).
15. J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple", Phys. Rev. Lett. 77, 3865-3868 (1996). (Pubitemid 126631804)
16. D. Vanderbilt, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism", Phys. Rev. B 41, 7892-7895 (1990).
17. R. Car and M. Parrinello, "Unified approach formolecular dynamics and density-functional theory", Phys. Rev. Lett. 55, 2471-2474 (1985).
18. G. J. Martyna, M. L. Klein, and M. E. Tuckerman, "Nose-Hoover chains: the canonical ensemble via continuous dynamics", J. Chem. Phys. 97, 2635-2643 (1992).
19. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, "Towards an assessment of the accuracy of density functional theory for first principles simulations of water", J. Chem. Phys. 120, 300-311 (2004).
20. C. W. Wilmsen, "Chemical composition and formation of thermal and anodic oxide/III-V compound semiconductor interfaces", J. Vac. Sci. Technol. 19, 279-289 (1981). (Pubitemid 12472799)
21. G. Hollinger, E. Bergignat, J. Joseph, and Y. Robach, "On the nature of oxides on InP surfaces", J. Vac. Sci. Technol. A 3, 2082-2088 (1985).
22. J. Zemek, O. A. Baschenko, M. A. Tyzykhov, and P. Jiricek, "Altered layer composition of sputtered InP (100) wafers: non-destructive concentration depth profiling", Surf. Sci. 318, 421-427 (1994).
23. G. Chen, S. B. Visbeck, D. C. Law, and R. F. Hicks, "Structure- sensitive oxidation of the indium phosphide (001) surface", J. Appl. Phys. 91, 9362-9367 (2002).
24. O. Pluchery, Y. J. Chabal, and R. L. Opila, "Wet chemical cleaning of InP surfaces investigated by in situ and ex situ infrared spectroscopy", J. Appl. Phys. 94, 2707-2715 (2003).
25. L. Li, Q. Fu, C. H. Li, B.-K. Han, and R. F. Hicks, "Determination of InP (001) surface reconstructions by STM and infrared spectroscopy of adsorbed hydrogen", Phys. Rev. B 61, 10223-10228 (2000).
26. W. G. Schmidt, "III-V compound semiconductor (001) surfaces", Appl. Phys. A 75, 89-99 (2002). (Pubitemid 34544203)
27. T. G. Deutsch, C. A. Koval, and J. A. Turner, "III-V nitride epilayers for photoelectrochemical water splitting: GaPN and GaAsPN", J. Phys. Chem. B 110, 25297-25307 (2006). (Pubitemid 46196835)
28. 2 anatase (101) and (001) surfaces", Phys. Rev. Lett. 81, 2954-2957 (1998). (Pubitemid 128631834)