Universal alignment of hydrogen levels in semiconductors, insulators and solutions

Nature

Volumn 423, Issue 6940, 2003, Pages 626-628

  Van de Walle, Chris G ^a   Neugebauer, J ^b  

^a PALO ALTO RESEARCH CENTER   (United States)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC INSULATORS; ELECTRONIC PROPERTIES; HETEROJUNCTIONS; SEMICONDUCTOR MATERIALS; SOLUTIONS;

PHOTOVOLTAIC DEVICES;

HYDROGEN;

HYDROGEN;

HYDROGEN; NANOTECHNOLOGY; SEMICONDUCTOR INDUSTRY;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; BIOLOGY; DIELECTRIC CONSTANT; ELECTRIC ACTIVITY; ELECTRIC POTENTIAL; ELECTRONICS; INTEGRATED CIRCUIT; LIGHT; MEMBRANE; PERFORMANCE; PREDICTION; PRIORITY JOURNAL; SEMICONDUCTOR; SOLID;

EID: 0038172513     PISSN: 00280836     EISSN: None     Source Type: Journal    
DOI: 10.1038/nature01665     Document Type: Article

References (25)

1. Pankove, J. I. & Johnson, N. M. Semiconductors and Semimetals Vol. 34, Hydrogen in Semiconductors (Boston, Academic, 1991).
2. Blöchl, P. & Stathis, J. H. Hydrogen electrochemistry and stress-induced leakage current in silica. Phys. Rev. Lett. 62, 372-375 (1999).
3. Schlapbach, L. & Züttel, A. Hydrogen-storage materials for mobile applications. Nature 414, 353-358 (2001).
4. Mills, B. E., Martin, R. L & Shirley, D. A. Further studies of the core binding energy-proton affinity correlation in molecules. J. Am. Chem. Soc. 98, 2580-2585 (1976).
5. Van de Walle, C. G. & Johnson, N. M. in Semiconductors and Semimetals Vol. 57, Gallium Nitride (GaN) II (eds Pankove, J. I. & Moustakas, T. D.) 157-184 (Academic, Boston, 1998).
6. Van de Walle, C. G. Hydrogen as a cause of doping in ZnO. Phys. Rev. Lett. 85, 1012-1015 (2000).
7. Hofmann, D. M. et al. Hydrogen: a relevant shallow donor in zinc oxide. Phys. Rev. Lett. 88, 045504 (2002).
8. Limpijumnong, S. & Van de Walle, C. G. Passivation and doping due to hydrogen in III-nitrides. Phys. Status Solidi B 228, 303-307 (2001).
9. Franciosi, A. & Van de Walle, C. G. Heterojunction band offset engineering. Surf. Sci. Rep. 25, 1-140 (1996).
10. Bockstedte, M., Kley, A., Neugebauer, J. & Scheffler, M. Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics. Comput. Phys. Commun. 107, 187-222 (1997).
11. Louie, S. G., Froyen, S. & Cohen, M. L. Nonlinear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B 26, 1738-1742 (1982).
12. Van de Walle, C. G. & Martin, R. M. Theoretical calculations of heterojunction discontinuities in the Si/Ge system. Phys. Rev. B 34, 5621-5634 (1986).
13. Van de Walle, C. G. Band lineups and deformation potentials in the model-solid theory. Phys. Rev. B 39, 1871-1883 (1989).
14. Majewski, J. A., Städele, M. & Vogl, P. Stability and band offsets of SiC/GaN, SiC/AIN, and AlN/GaN heterostructures. Mater. Res. Soc. Symp. Proc. 449, 917-922 (1997).
15. Yu, E. T., McCaldin, J. O. & McGill, T. C. in Solid State Physics Vol. 46 (eds Ehrenreich, H. & Turnbull, D.) 1-146 (Academic, Boston, 1992).
16. Look, D. C. et al. Donor and acceptor concentrations in degenerate InN. Appl. Phys. Lett. 80, 258-260 (2002).
17. Janotti, A., Zhang, S. B., Wei, S.-H. & Van de Walle, C. G. The effects of hydrogen on the electronic properties of GaAsN alloys. Phys. Rev. Lett. 89, 086403 (2002).
18. Ledebo, L. Å. & Ridley, B. K. On the position of energy levels related to transition-metal impurities in III-V semiconductors. J. Phys. C 15, L961-L964 (1982).
19. Caldas, M. J., Fazzio, A. & Zunger, A. A universal trend in the binding energies of deep impurities in semiconductors. Appl. Phys. Lett. 45, 671-673 (1984).
20. Tersoff, J. & Harrison, W. A. Transition-metal impurities in semiconductors - their connection with band lineups and Schottky barriers. Phys. Rev. Lett. 58, 2367-2370 (1987).
21. Tersoff, J. Theory of semiconductor heterojunctions: The role of quantum dipoles. Phys. Rev. B 30, 4874-4877 (1984).
22. NIST Chemistry WebBook 〈http://webbook.nist.gov/chemistry〉 (March 2003).
23. -. J. Chem. Phys. 113, 7306-7316 (2000).
24. Grätzel, M. Photoelectrochemical cells. Nature 414, 338-344 (2001).
25. 2 from microscopic models. Phys. Rev. B 67, 155324 (2003).