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

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