6 papers
Charge Transport Framework for Crystalline pi-Conjugated Materials
Nisarg Trivedi, Maximilian F. X. Dorfner, Michel Panhans +1
Quantitative charge-transport modelling in crystalline pi-conjugated polymers requires an electronic representation that captures extended conjugation and material-specific electro…
Interplay between Electronic Structure, Chemical Bonding, and Lattice Symmetry in Bismuth Vanadate
Philip Schwinghammer, Franziska S. Hegner, Frederico P. Delgado +5
Bismuth vanadate (BiVO) is a prototypical oxide photocatalyst that occurs in both tetragonal and monoclinic scheelite phases with markedly different photocatalytic and photoele…
Ultrafast photo-thermoelectric currents in graphene junctions in the mid-infrared
Nina Pettinger, Michel Panhans, Johannes Schmuck +8
Graphene is widely recognized for its ultrafast and broadband photocurrent response, but whether the broadband ultrafast characteristics are preserved at mid-infrared wavelengths w…
Organic Hydrogen Sensors for Potential Use in Safety-Critical Environments
Annika Morgenstern, Lucas Viriato, Frank Ortmann +8
Accurate monitoring of the hydrogen concentration is critical for optimizing fuel cell performance, minimizing purge losses, and reducing long-term degradation. Conventional hydrog…
Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
Konrad Merkel, Maximilian F. X. Dorfner, Manuel Engel +2
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase trans…
Linear Scaling Approach for Optical Excitations Using Maximally Localized Wannier Functions
Konrad Merkel, Frank Ortmann
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this pu…