Abstract
H-H interactions and condensation of H atoms around O atoms from bulk SiO2 to SiO2/Si(100) interfaces leading to degradation modes have been extensively studied through first-principles calculations. For all charge-state-dependent H-H interactions, H atoms are found to experience mainly mutually repulsive forces in defect-free bulk SiO2, but to be attracted together near the O atoms closer to DBs in bulk SiO2 and around SiO2/Si interfaces. Through H condensation around the DBs in bulk SiO2, H-induced O vacancy generation has been found to occur even in bulk SiO2 via three-fold coordinated O atoms when a dangling bond (DB) exists in the bulk SiO2. The single DB acts as a reservoir for an extra electron, which contrasts with SiO2/Si systems that have a large reservoir for extra electrons.
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