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Structure, dissociation, and the vibrational signatures of hydrogen clusters in amorphous silicon Blair Tuttle*
 

Summary: Structure, dissociation, and the vibrational signatures of hydrogen clusters in amorphous silicon
Blair Tuttle*
Department of Physics, University of Illinois, Urbana, Illinois 61801
James B. Adams
Department of Chemical, Bio and Materials Engineering, Arizona State University, Tempe, Arizona 85287-6006
Received 22 November 1996
We use quantum molecular dynamics to study the structure, dissociation, and vibrational signatures of
hydrogen clusters in amorphous silicon. Four structural models of hydrogenated amorphous silicon and two
bulk c-Si:H structures are used for our study. We compare the properties of hydrogen clusters found in the
structural models with other theoretical models and experimental measurements. By examining the energetics
of H in these models, we gain insight into the trapping levels for H in a-Si:H films. In addition, we examine
the geometric and vibrational properties of the hydrogen clusters as they dissociate. Our simulations are used
to interpret the results of recent experiments including a low-temperature infrared study of hydrogenated
amorphous silicon during light soaking. S0163-1829 97 09031-0
I. INTRODUCTION
Hydrogen plays an important role within hydrogenated
amorphous silicon (a-Si:H .1
In addition to passivating dan-
gling bonds and reducing the concentration of weak silicon
bonds, hydrogen may be involved in electronic

  

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

 

Collections: Materials Science