194 citations · 569 across the 18 of their papers we have counts for
17 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 Rodríguez-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…
On the Role of Charge Transfer Excitations in Non-Fullerene Acceptors for Organic Photovoltaics
Samuele Giannini, Daniel J. C. Sowood, Jesus Cerda +11
Through the development of new non-fullerene electron acceptor (NFA) materials, such as Y6 and its molecular derivatives, the power conversion efficiencies of organic photovoltaics…
Electronic Polarization Effects in Core-Level Spectroscopy
Iskander Mukatayev, Gabriele D'Avino, Benoit Sklenard +2
In X-ray photoelectron spectroscopy (XPS), the injected hole interacts with the electronic polarization cloud induced by the hole itself, ultimately resulting in a lower binding en…
Structural order promotes efficient separation of delocalized charges at molecular heterojunctions
Xiangkun Jia, Lorenzo Soprani, Giacomo Londi +24
The energetic landscape at the interface between electron donating and accepting molecular materials favors efficient conversion of intermolecular charge-transfer states (CTS) into…
Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
David Amblard, Gabriele D'Avino, Ivan Duchemin +1
We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body formalism, taking as examples the paradigmatic carbon-dimer a…
Doping-induced dielectric catastrophe prompts free-carrier release in organic semiconductors
Massimiliano Comin, Simone Fratini, Xavier Blase +1
The control over material properties attainable through molecular doping is essential to many technological applications of organic semiconductors, such as OLED or thermoelectrics.…
Analysis of external and internal disorder to understand band-like transport in n-type organic semiconductors
Marc-Antoine Stoeckel, Yoann Olivier, Marco Gobbi +18
Charge transport in organic semiconductors is notoriously extremely sensitive to the presence of disorder, both internal and external (i.e. related to the interactions with the die…
Structural and dynamic disorder, not ionic trapping, controls charge transport in highly doped conducting polymers
Ian E. Jacobs, Gabriele D'Avino, Vincent Lemaur +18
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed tha…
Intriguing relaxor ferroelectricity in a polar CT crystal at the neutral-ionic interface
J. K. H. Fischer, G. D'Avino, M. Masino +4
We investigated the mixed-stack charge-transfer crystal, N,N'-dimethylphenazine-TCNQ (MP-TCNQ), which is polar at room temperature and just at the neutral-to-ionic interface (i…
Chasing the killer phonon mode for the rational design of low disorder, high mobility molecular semiconductors
Guillaume Schweicher, Gabriele D'Avino, Michael T. Ruggiero +14
Molecular vibrations play a critical role in the charge transport properties of weakly van der Waals bonded organic semiconductors. To understand which specific phonon modes contri…
Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory
Jing Li, Gabriele D'Avino, Ivan Duchemin +2
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function formalism. M…
Correlated electron-hole mechanism for molecular doping in organic semiconductors
Jing Li, Gabriele D'Avino, Anton Pershin +4
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab in…
On the room temperature ferroelectricity of hydrogen-bonded charge transfer crystals
Gabriele D'Avino, Matthieu J. Verstraete
We present a theoretical investigation of the anomalous ferroelectricity of mixed-stack charge transfer molecular crystals, based on the Peierls-Hubbard model, and first principles…
Anomalous dispersion of optical phonons at the neutral-ionic transition: Evidence from diffuse X-ray scattering
Gabriele D'Avino, Alberto Girlando, Anna Painelli +2
Diffuse X-ray data for mixed stack organic charge-transfer crystals approaching the neutral-ionic phase transition can be quantitatively explained as due to the softening of the op…