Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal, and Electrical Properties

摘要: The prediction of materials properties using atomic-scale simulations offers exciting and unprecedented opportunities to expand the capabilities electronic devices, create novel systems, improve their reliability. This contribution discusses current state performance predict mechanical, thermal, electrical microelectronic materials. Specific examples are elastic moduli compounds such as aluminum oxide, strength aluminum–silicon nitride interfaces, coefficients thermal expansion bulk silicon nitride, conductivity germanium, diffusion coefficient hydrogen in metallic nickel, calculation dielectric zinc optical carbide diamond. final example addresses control effective work function HfO2/TiN interface a CMOS gate stack. For an increasing number properties, computed values achieve level accuracy which is similar that measured data. enables generation consistent datasets basis for design optimization devices. insight understanding gained by these sets stage development innovative concepts, use nanostructures graphene.