Bottom-up Modeling of the Elastic Properties of Organosilicate Glasses and their Relation to Composition and Network Defects

Abstract

ABSTRACTOrganosilicate glasses (OSG), also known as SiCOH or carbon-doped oxide are used as low-k inter-metal dielectrics for integrated circuits. The material must fulfill two conflicting requirements: It has to have low density to reduce the dielectric constant and be mechanically stable enough to withstand mechanical stress during subsequent production steps. Experimental advances in improving their mechanical and electrical properties have not yet been theoretically examined at the ab initio level, due to the relatively large model sizes necessary for amorphous materials. We employ the density-functional based tight-binding (DFTB) method to achieve an accurate description of OSG properties at different compositions. We analyze the influence of composition and topological defects on the density and bulk modulus of non-porous OSG. We find that the dependence of density and stiffness on chemical composition is of different nature. This difference is traced to a transition between different mechanisms of elastic deformation in silica glass and in silicon hydrocarbide, which is also the reason for different sensitivity to topological defects in the two materials.