Using density functional theory calculations within the generalized gradient approximation we have investigated the atomic and electronic structures and diffusion behavior of Si interstitials at the clean and H-terminated Si(001) surface and at the c-Si/a-SiO 2 interface. We find that interstitials are significantly stabilized at the surfaces and interfaces. Along with structure and energetics, we analyze the bonding mechanisms of interstitials based on electron density and electron localization function topologies.
|Number of pages||8|
|State||Published - 2004|
|Event||Advanced Short-Time Thermal Processing for Si-Based CMOS Devices II - Proceedings of the International Symposium - San Antonio, TX, United States|
Duration: 10 May 2004 → 12 May 2004
|Conference||Advanced Short-Time Thermal Processing for Si-Based CMOS Devices II - Proceedings of the International Symposium|
|City||San Antonio, TX|
|Period||10/05/04 → 12/05/04|