As the size of modern transistors is continuously scaled down, challenges rise in almost every component of a silicon device. Formation of ultra shallow junction (USJ) with high activation level is particularly important for suppressing short channel effects. However, the formation of low resistance USJ is made difficult by dopant Transient Enhanced Diffusion (TED) and clustering-induced deactivation. In this work, we proposed a novel point defect engineering solution to address the arsenic TED challenge. By overlapping arsenic doped region with silicon interstitials and vacancies, we observed enhanced and retarded arsenic diffusion upon anneal, respectively. We explain this phenomenon by arsenic interstitial diffusion mechanism. In addition, we implemented this interstitial-based mechanism into a kinetic Monte Carlo (kMC) simulator. The key role of interstitials in arsenic TED is confirmed. And we demonstrated that the simulator has an improved prediction capability for arsenic TED and deactivation. As a long time unsolved process challenge, arsenic segregation at SiO₂/Si interface was investigated using density functional theory (DFT) calculation. The segregation-induced arsenic dose loss not only increases resistance but also may induce interface states. We identified three arsenic complex configurations, [chemical formula] , [chemical formula] and [chemical formula], which are highly stabilized at SiO₂/Si interface due to the unique local bonding environments. Therefore, they could contribute to arsenic segregation as both initial stage precursors and dopant trapping sites. Our calculation indicates that arsenic atoms trapped in such interface complexes are electrically inactive. Finally, the formation and evolution dynamics of these interface arsenic-defect complexes are discussed and kMC models are constructed to describe the segregation effects. A potential problem for the p-type USJ formation is the recently found transient fast boron diffusion during solid phase epitaxial regrowth process. Using DFT calculations and molecular dynamics simulation, we identified an interstitial-based mechanism of fast boron diffusion in amorphous silicon. The activation energy for this diffusion mechanism is in good agreement with experimental results. In addition, this mechanism is consistent with the experimentally reported transient and concentration-dependent features of boron diffusion in amorphous silicon. / text