First Principles Study of High-k Dielectric-Silicon Interfaces

摘要

We have briefly discussed the results of first principles study of silicate-silicon interface properties, and these results provide important insights in understanding experimental observations of thin silica film formation at the interface and its unusual high dielectric constant. However, it is also worthwhile to note that this study is limited by the assumptions in the model system used for the first-principles calculations. To test and validate the model system, it will be necessary to perform larger scale simulations with realist interface structures. These are the topics of our current investigations.