H-H interactions from SiO2 to SiO2/Si(100) interfaces and H-induced O vacancy generation via 3-fold coordinated O in SiO2
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 rep...
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Veröffentlicht in: | Journal of applied physics 2013-04, Vol.113 (13) |
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Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | 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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ISSN: | 0021-8979 1089-7550 |
DOI: | 10.1063/1.4796146 |