4 papers
A hidden bulk polymorph governs charge transport dimensionality in an organic semiconductor
Caterina Zuffa, Marco Bardini, Fabian Gasser +11
Organic semiconductors (OSCs) are widely explored for flexible optoelectronic technologies, with performance governed not only by molecular design, but also by solid-state packing,…
Peak Broadening in Photoelectron Spectroscopy of Amorphous Polymers: the Leading Role of the Electrostatic Landscape
Laura Galleni, Arne Meulemans, Faegheh S. Sajjadian +8
The broadening in photoelectron spectra of polymers can be attributed to several factors, such as light source spread, spectrometer resolution, finite lifetime of the hole state, a…
Accurate and Efficient Phonon Calculations in Molecular Crystals via Minimal Molecular Displacements
Lorenzo Soprani, Andrea Giunchi, Marco Bardini +2
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, th…
From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
Mauricio RodrÃguez-Mayorga, Xavier Blase, Ivan Duchemin +1
We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations on…