(CAs)2-hydrogen defects in GaAs: A first-principles study

JP Goss, R Jones, S Öberg and PR Briddon
Physical Review B

Hydrogen-related local vibrational modes at 2643, 2651, 2688, 2725, 2729, and 2775 cm−1 are thought to arise from C-H stretch modes from defects similar to the hydrogen-passivated carbon acceptor complex CAsH. These lines appear in samples that are grown using trimethylgallium metalorganic precursors, and it has been suggested that the 2688, 2725, 2729, and 2775 cm−1 bands may be due to CAs dimers decorated with one or more H atoms. We present here the structures. energies, and vibrational modes of (CAs)2, (CAs)2H, and (CAs)2H2 complexes obtained from ab initio local-density-functional cluster calculations to investigate these assignments.

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