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Exchange of deeply trapped and interstitial hydrogen in silicon Blair Tuttle

Summary: Exchange of deeply trapped and interstitial hydrogen in silicon
Blair Tuttle
Department of Physics, University of Illinois, Urbana, Illinois 61801
Chris G. Van de Walle
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304
James B. Adams
Department of Chemical, Bio and Materials Engineering, Arizona State University, Tempe, Arizona 85287-6006
Received 22 May 1998; revised manuscript received 13 October 1998
Using ab initio density-functional calculations, we examine possible exchange mechanisms between an
interstitial hydrogen atom and a deeply bound H at a silicon-hydrogen bond. We determine a low-energy
pathway for exchange, which involves an intermediate, metastable SiH2 complex with both hydrogen atoms
strongly bound to the silicon atom. The energy barrier for the exchange process is Eex 0.2 eV, consistent
with observations of hydrogen-deuterium exchange in a-Si:H(D) films. S0163-1829 99 04507-5
Hydrogen plays an important role in many technologi-
cally relevant processes in silicon.1
Introduction of hydrogen
can result in passivation of shallow acceptor and donor
states, as well as of electrically active deep levels.14


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


Collections: Materials Science