Dresden 2026 – scientific programme

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FM: Fachverband Funktionsmaterialien

FM 11: Poster Session Functional Materials

FM 11.37: Poster

Tuesday, March 10, 2026, 18:00–20:30, P4

Theory-Guided Discovery of Ion-Exchanged Poly(heptazine Imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory — •Zahra Hajiahmadi and Thomas D. Kühne — CASUS - Center for Advanced Systems Understanding, Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR), Untermarkt 20, D-02826 Görlitz, Germany

Poly(heptazine imides) (PHI) show strong promise in photocatalysis, but limited control over electronic properties continues to constrain their full potential. We modulated PHI’s photocatalytic activity to overcome this limitation by incorporating mono-, di-, and trivalent metal cations into its framework. To elucidate the underlying mechanisms, we employed calculations based on many-body perturbation theory, a highly accurate approach for electronic structure calculations that provides improved accuracy in quasiparticle energy predictions compared to conventional density functional theory, particularly for band gaps and excitonic properties. Our analysis identifies several metal-doped PHI systems with electronic structures well suited for hydrogen and oxygen evolution, CO₂ reduction, and H₂O₂ production. Guided by these theoretical insights, we synthesized a subset of M-PHI materials (where M is either K, Na, Li, Ca, Mg, or Zn) predicted to enhance photocatalytic reactivity.

Keywords: GW method; Photocatalyst; Optical properties; Charge mobility; Exciton binding