Microscopic structure of hydrogen–shallow-donor complexes in crystalline silicon

Abstract

A new low-energy structural model for interstitial hydrogen in P- and As-doped crystalline Si is proposed. The calculated H-vibrational frequencies of 1290 ${\mathrm{cm}}^{\mathrm{-}1}$ for the stretching mode and 715 ${\mathrm{cm}}^{\mathrm{-}1}$ for the wagging mode are in much closer agreement with infrared data of 1555 and 809 ${\mathrm{cm}}^{\mathrm{-}1}$, respectively, than for any previously suggested model.