Atomic modelling of bond strength for dielectric breakdown predictions

Dielectric breakdown remains one of the fundamental reliability challenges in advanced semiconductor technologies, affecting both transistor gate stacks and interconnect dielectric materials. As device dimensions continue to shrink and electric fields increase, conventional empirical lifetime models become increasingly limited in their ability to predict failure mechanisms across different dielectric systems. A physics-based understanding of bond rupture and defect generation at the atomic scale is therefore essential for next-generation reliability prediction.

This project aims to establish an atomistic framework for dielectric breakdown prediction by quantifying the strength and stability of chemical bonds under electrical, thermal, and mechanical stress conditions. Using a combination of molecular dynamics (MD), density functional theory (DFT), and advanced atomistic simulation techniques, the project will investigate the atomic mechanisms governing bond dissociation, defect formation, defect transport, and percolation path creation in dielectric materials.

The study will encompass a broad range of dielectric systems used throughout semiconductor technologies, including gate dielectrics, isolation dielectrics, spacer materials, and back-end interconnect dielectrics. Particular emphasis will be placed on identifying the critical bond configurations that initiate degradation and determining how local atomic environments influence breakdown susceptibility.

By extracting material-specific bond strength descriptors and activation energies, the project seeks to build a direct connection between atomic-scale degradation events and macroscopic reliability phenomena such as TDDB (Time-Dependent Dielectric Breakdown), stress-induced leakage current (SILC), and progressive dielectric wear-out. The resulting models will provide improved predictive capability across different material platforms while offering physical insight into the origins of dielectric failure.

The proposed framework is expected to enable more reliable lifetime prediction, guide dielectric material optimization, and support the development of future semiconductor technologies through a deeper understanding of the atomic origins of dielectric breakdown.