Electrostatically Designing Materials and Interfaces

Abstract Collective electrostatic effects arise from the superposition of electrostatic potentials of periodically arranged (di)polar entities and are known to crucially impact the electronic structures of hybrid interfaces. Here, it is discussed, how they can be used outside the beaten paths of materials design for realizing systems with advanced and sometimes unprecedented properties. The versatility of the approach is demonstrated by applying electrostatic design not only to metal‐organic interfaces and adsorbed (complex) monolayers, but also to inter‐layer interfaces in van der Waals heterostructures, to polar metal‐organic frameworks (MOFs), and to the cylindrical pores of covalent organic frameworks (COFs). The presented design ideas are straightforward to simulate and especially for metal‐organic interfaces also their experimental implementation has been amply demonstrated. For van der Waals heterostructures, the needed building blocks are available, while the required assembly approaches are just being developed. Conversely, for MOFs the necessary growth techniques exist, but more work on advanced linker molecules is required. Finally, COF structures exist that contain pores decorated with polar groups, but the electrostatic impact of these groups has been largely ignored so far. All this suggest that the dawn of the age of electrostatic design is currently experienced with potential breakthroughs lying ahead.