Development of a Suite of Computational Models for the Design of Ultralow-k SiCOH-based Materials

Abstract

ABSTRACTA computational model of amorphous SiCOH materials is described that will facilitate studies of SiCOH behavior under different thermal and mechanical stresses. This involved developing an atomic-scale model of an SiCOH thin film, which exhibited structural, mechanical and electrical properties in agreement with experimental studies. We developed a unique process for computationally creating the structure of SiCOH films. We created an algorithm for introducing and estimating porosity in the system, which provides detailed information about the system’s pore size distribution on multiple length scales. We used Density Functional Theory (DFT) to develop a simple correlation that calculates the dielectric constant of a large SiCOH structure based only on its atomic composition and volume. Finally, we confirmed the mechanical properties of the model using established Molecular Dynamics techniques. We verified that essential electronic and mechanical properties of the model structure reproduce experimental data for a representative SiCOH material within acceptable accuracy. We find the mechanical properties are significantly weakened by the presence of pendant carbon groups.