Vacancy at Si-SiO2 Interface: Ab-Initio Study

Kirichenko, Taras A.,Yu, Decai,Hwang, G.S.,Banerjee, Sanjay K.

Monterey, CA（2006）

Freescale Semicond. Inc.

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摘要

Using density functional theory calculations within the generalized gradient approximation we have examined structure and dynamics of neutral Si vacancies at Si/SiO2 interface. We show that Si/SiO2 interface may serve as a limited sink for Si vacancies. Single vacancy and vacancy cluster defects are substantially more stable at c-Si/a-SiO2 interface compared to the bulk c-Si layers away from interface, mainly due to termination of dangling bonds with bridging O atoms and reduction of interface strain

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关键词

ab initio calculations,density functional theory,elemental semiconductors,interface structure,semiconductor-insulator boundaries,silicon,silicon compounds,vacancies (crystal),Si-SiO2,ab-initio study,dangling bonds,density functional theory,generalized gradient approximation,interface strain,interface structure,vacancy cluster defects,Si,SiO2,diffusion vacancy,interface,point defects