Hydrogenation/deuteration of the Si–SiO2 interface: Atomic-scale mechanisms and limitations

Tsetseris, L.; Pantelides, S. T.
March 2005
Applied Physics Letters;3/14/2005, Vol. 86 Issue 11, p112107
Academic Journal
The mechanisms responsible for exchange of hydrogen with deuterium at the Si–SiO2 interfaces are analyzed through first-principles calculations. The associated reaction barrier is found to be 1.94 eV, in agreement with experiments of Cheng et al. [IEEE Electron. Device Lett. 22, 203 (2001); J. Appl. Phys. 90, 6536 (2001)] that studied the kinetics of the phenomenon through electrical measurements. The substitution of hydrogen by deuterium can be limited by another possible process, the breakup of the D2 molecule to a pair of Si–D bonds, which has a similar barrier.


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