First-principles calculation of contact electrification and validation by experiment

Contact electrification is one of the most well-known phenomena in physics and examples arise in almost every industry. However, a scientific basis for contact charging remains unknown. Here, we present a theoretical study of contact electrification, supported by experiments, to calculate for the first time charge transfer between material surfaces from first principles physics. Electronic structure calculations and experiments are performed on single-crystal alumina (sapphire) and silicon oxide (quartz) surfaces, which have well-ordered structures that enable rigorous modeling. Both experiments and calculations show that sapphire charges positively and quartz charges negatively. The calculations cannot determine the magnitude of charge densities remaining on separated surfaces from first principles, as these are non-equilibrium effects, but our analysis is consistent with experimentally obtained charge densities of 10 μC/m². These results indicate the possibility of quantitatively predicting and explaining contact electrification from only the molecular structure of material surfaces.