Studies of silicon dihydride and its potential role in light-induced metastability in hydrogenated amorphous silicon

Abtew, T. A.; Drabold, D. A.; Taylor, P. C.
June 2005
Applied Physics Letters;6/13/2005, Vol. 86 Issue 24, p241916
Academic Journal
Recent nuclear magnetic resonance experiments on protons in hydrogenated amorphous silicon (a-Si:H) by T. Su, P. C. Taylor, G. Ganguly, and D. E. Carlson [Phys. Rev. Lett. 89, 015502 (2002)] have shown that light exposure leads to structures involving two protons separated by 2.3±0.2 Å. In this report, using supercell models of a-Si:H, we show that SiH2 configurations in the solid state are consistent with these observations. We find an average proton distance of 2.39 Å for SiH2 structures considered for four different configurations. We also find that the details of basis set and density functional are important for accurately representing these structures.


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