TITLE

Optical gaps of ab initio generated random networks for a-SiN[sub x] alloys

AUTHOR(S)
Alvarez, Fernando; Valladares, Ariel A.
PUB. DATE
January 2002
SOURCE
Applied Physics Letters;1/7/2002, Vol. 80 Issue 1, p58
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We report optical gaps for ab initio generated random networks of silicon-nitrogen alloys, a-SiN[sub x], for thirteen values of x from 0 to x = 1.29, a nearly stoichiometric composition. The random networks were constructed by amorphizing 64-atom periodically-continued diamond-like cells containing silicon and nitrogen, with a new thermal process and a Harris-functional based molecular dynamics code in the local density approximation. The electron energy levels were then calculated and the optical gaps obtained using a Tauc-like procedure that is not sensitive to gap states and band tails. Our results agree with experiment.
ACCESSION #
5792089

 

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