The local vibrational modes (LVM’s) of the oxygen chains assigned to thermal double donors (TDD’s) and other related oxygen defects in silicon are studied using accurate total-energy calculations. We find that the calculated LVM frequencies as well as their isotopic shifts and charge-state dependences (temperature dependences) for the oxygen chains agree closely with the corresponding experimental quantities, which supports our assignments of the O2i−O2r chain to TDD1 and the Oi−Onr−Oi chains to TDDn (n>1) (Oi is an interstitial oxygen and Or a threefold coordinated oxygen belonging to a ring).
|Journal||Physical Review B|
|Publication status||Published - 2002|
|MoE publication type||A1 Journal article-refereed|
- local cibrational modes
- oxygen in silicon
- thermal double donors