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Nitrogen-Stabilized H2* Defects in GaP:N

Published online by Cambridge University Press:  01 February 2011

A. Janotti,
S. B. Zhang and
Su-Huai Wei
A. Janotti
Affiliation:
National Renewable Energy Laboratory, Golden, Colorado 8040
S. B. Zhang
Affiliation:
National Renewable Energy Laboratory, Golden, Colorado 8040
Su-Huai Wei
Affiliation:
National Renewable Energy Laboratory, Golden, Colorado 8040
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Abstract

The presence of N in III-V compounds such as GaAs and GaP drastically changes the behavior of H. We studied atomic structures of N-related hydrogen complexes in GaP:N using first-principles method. We show that the formation of the strong N-H bond is responsible for the stabilization of H2 * complex that is otherwise unstable against the formation of H2 molecule. This provides the first theoretical proof that H2 * can be stable in III-V semiconductor. The previously proposed H-N-H dihydride model is found to be unstable against spontaneously transforming into H2*, which involves only monohydrides, H-N and H-Ga. The calculated local vibration frequencies and isotope shifts are in good agreement with experiment.

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