Metastability of two-hydrogen complexes in silicon

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A two-hydrogen interstitial complex (H2**) in crystalline Si that exhibits metastability is proposed via first-principles total energy calculations. In its most stable state, H2** is 0.28 eV/H higher in energy than H2* and is electron-spin-resonance inactive. The complex has a metastable spin active state arising from a Si dangling-bond in which the H–H separation is 2.39 Å. The properties of H2** make it a promising candidate for the defect responsible for the Staebler–Wronski effect in amorphous Si.