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Energetics of hydrogen in amorphous silicon: An ab initio study Blair Tuttle*

Summary: Energetics of hydrogen in amorphous silicon: An ab initio study
Blair Tuttle*
Department of Physics, Materials Research Lab and the Beckman Institute, University of Illinois, Urbana, Illinois 61801
James B. Adams
Department of Chemical, Bio and Materials Engineering, Arizona State University, Tempe, Arizona 85287-6006
Received 26 June 1997
Using ab initio density-functional calculations, we investigate the energetics of hydrogen in amorphous
silicon. We compare a hydrogen atom at a silicon bond center site in a-Si to one in c-Si. In addition, we
identify the energetics of the dominant traps for H in a-Si. The present calculations are used to elucidate many
experiments and concepts regarding hydrogen in amorphous silicon including the role of H in equilibrium
electronic defect formation. S0163-1829 98 09119-X
Large concentrations of hydrogen 515 % are needed to
grow device quality films of amorphous silicon (a-Si:H .
Hydrogen plays an important role in passivating electronic
defects. The incorporation of hydrogen lowers the concentra-
tion of both the midgap states by a factor 103
or more and
band tail states. However, hydrogen can also be a source of
defects. For instance, in a-Si:H, the motion of hydrogen is


Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University


Collections: Materials Science