Studies of Silicon Dihydride and Its Potential Role in Light-Induced Metastability in Hydrogenated Amorphous Silicon

by T. A. Abtew, D. A. Drabold, & P. C. Taylor Applied Physics Letters, 13 Jun 2005 Recent nuclear magnetic resonance experiments on protons in hydrogenated amorphous silicon (a-Si:H) 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. Read the article