Metastability of two-hydrogen complexes in silicon

Chadi, D. J.
November 2003
Applied Physics Letters;11/3/2003, Vol. 83 Issue 18, p3710
Academic Journal
A two-hydrogen interstitial complex (H[sub 2][sup **]) in crystalline Si that exhibits metastability is proposed via first-principles total energy calculations. In its most stable state, H[sub 2][sup **] is 0.28 eV/H higher in energy than H[sub 2][sup *] 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 H[sub 2][sup **] make it a promising candidate for the defect responsible for the Staebler–Wronski effect in amorphous Si. © 2003 American Institute of Physics.


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