Parts | Days | Selection | Search | Updates | Downloads | Help

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 53: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics VII

CPP 53.4: Talk

Friday, March 13, 2026, 10:30–10:45, ZEU/LICH

Facile Correction Method for DFT Band Structures Towards Hybrid Density Functional Level for 2D-Covalent Organic Frameworks — •Laura Fuchs, Maximilian F. X. Dorfner, Matthias Knechtges, Johann Olbrich, and Frank Ortmann — Department of Chemistry, TUM School of Natural Sciences, and Atomistic Modeling Center, Munich Data Science Institute, Technical University of Munich, Germany

Density functional theory (DFT) is the method of choice for predicting the majority of structural, and electronic properties of organic and inorganic materials. Generalized gradient approximations, such as the semi-local PBE functional, are widely used in the community but have one major drawback: the band gap problem. The fundamental band gap is typically underestimated by up to a factor of two by these approaches, which is critical since this electronic property is of utmost importance for assessing the applicability of the investigated material for (opto-)electronic purposes.

Here, we establish a robust linear correlation between the semi-local PBE band gaps and the more accurate, but more expensive, hybrid HSE06 band gaps by analyzing organic molecules as well as extended crystals such as covalent organic frameworks (COFs). By eliminating the need for costly hybrid functional calculations, our approach achieves up to a 54-fold speedup compared to conventional HSE06 computations. We compare various implementation strategies and evaluate each method's advantages and limitations, with particular focus on their implications for predicting electronic transport properties.

Keywords: band gap correction; covalent organic frameworks (COFs); density functional theory (DFT); hybrid functionals