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Structure of a-Si:H from Harris-functional molecular dynamics Blair Tuttle
 

Summary: Structure of a-Si:H from Harris-functional molecular dynamics
Blair Tuttle
Department of Physics, University of Illinois, Urbana, Illinois 61801
James B. Adams
Department of Materials Science and Engineering, University of Illinois, Urbana, Illinois 61801
Received 6 February 1996; revised manuscript received 13 March 1996
Using Harris-functional molecular dynamics, we generate a 242-atom model of hydrogenated amorphous
silicon. Our model has a hydrogen concentration of 11%, which is in the range of device-quality films. To
produce our model, we first form a liquid at 1800 K and then quench to produce an amorphous structure at
300 K. We find our model produces radial distribution functions, which compare favorably with previous
experimental and theoretical results. We investigate the limitations of molecular-dynamics-based methods for
producing amorphous structures. In addition, we examine the hydrogen structures present, which include
isolated SiH bonds and clusters of 27 Si-H bonds. The role of hydrogen and the relevance of these clusters
is discussed. S0163-1829 96 03924-0
I. INTRODUCTION
Hydrogenated amorphous silicon a-Si:H has many tech-
nological applications including light sensors, thin-film tran-
sistors, and photovoltaic devices.1
However, the electroni-
cally important microscopic structures within the amorphous

  

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

 

Collections: Materials Science