Vibronic coupling in organic semiconductors for photovoltaics

2017 ◽  
Vol 19 (29) ◽  
pp. 18813-18830 ◽  
Author(s):  
Antonietta De Sio ◽  
Christoph Lienau
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Organic Materials ◽  
Electronic Spectroscopy ◽  
Vibronic Coupling ◽  
Artificial Light ◽  
Two Dimensional

Ultrafast two-dimensional electronic spectroscopy reveals vibronically-assisted coherent charge transport and separation in organic materials and opens up new perspectives for artificial light-to-current conversion.

Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

2019 ◽  
Author(s):  
Simil Thomas ◽  
Hong Li ◽  
Raghunath R. Dasari ◽  
Austin Evans ◽  
William Dichtel ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Polymer Networks ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
X Ray Diffraction ◽  
Zinc Porphyrin ◽  
Design And Synthesis ◽  
Predicted Values

<p>We have considered three two-dimensional (2D) π-conjugated polymer networks (i.e., covalent organic frameworks, COFs) materials based on pyrene, porphyrin, and zinc-porphyrin cores connected <i>via</i> diacetylenic linkers. Their electronic structures, investigated at the density functional theory global-hybrid level, are indicative of valence and conduction bands that have large widths, ranging between 1 and 2 eV. Using a molecular approach to derive the electronic couplings between adjacent core units and the electron-vibration couplings, the three π-conjugated 2D COFs are predicted to have ambipolar charge-transport characteristics with electron and hole mobilities in the range of 65-95 cm<sup>2</sup>V<sup>-1</sup>s<sup>-1</sup>. Such predicted values rank these 2D COFs among the highest-mobility organic semiconductors. In addition, we have synthesized the zinc-porphyrin based 2D COF and carried out structural characterization via powder X-ray diffraction and surface area analysis, which demonstrates the feasability of these electroactive networks.</p>

scholarly journals Interference among Multiple Vibronic Modes in Two-Dimensional Electronic Spectroscopy

Mathematics ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 157 ◽  
Author(s):  
Camille A. Farfan ◽  
Daniel B. Turner
Keyword(s):  
Vibrational Mode ◽  
Critical Role ◽  
Electronic Spectroscopy ◽  
Single Mode ◽  
Vibronic Coupling ◽  
Vibrational Modes ◽  
Two Dimensional ◽  
Vibrational States ◽  
Nonlinear Optical Spectroscopy ◽  
Peak Structure

Vibronic coupling between electronic and vibrational states in molecules plays a critical role in most photo-induced phenomena. Many key details about a molecule’s vibronic coupling are hidden in linear spectroscopic measurements, and therefore nonlinear optical spectroscopy methods such as two-dimensional electronic spectroscopy (2D ES) have become more broadly adopted. A single vibrational mode of a molecule leads to a Franck–Condon progression of peaks in a 2D spectrum. Each peak oscillates as a function of the waiting time, and Fourier transformation can produce a spectral slice known as a ‘beating map’ at the oscillation frequency. The single vibrational mode produces a characteristic peak structure in the beating map. Studies of single modes have limited utility, however, because most molecules have numerous vibrational modes that couple to the electronic transition. Interactions or interference among the modes may lead to complicated peak patterns in each beating map. Here, we use lineshape-function theory to simulate 2D ES arising from a system having multiple vibrational modes. The simulations reveal that the peaks in each beating map are affected by all of the vibrational modes and therefore do not isolate a single mode, which was anticipated.

scholarly journals Origin of poor doping efficiency in solution processed organic semiconductors

2018 ◽  
Vol 9 (19) ◽  
pp. 4468-4476 ◽  
Author(s):  
Ajay Jha ◽  
Hong-Guang Duan ◽  
Vandana Tiwari ◽  
Michael Thorwart ◽  
R. J. Dwayne Miller
Keyword(s):  
Organic Semiconductors ◽  
Memory Effect ◽  
Electronic Spectroscopy ◽  
Precursor Solution ◽  
Charge Carriers ◽  
Electronic Coupling ◽  
Two Dimensional ◽  
Solution Processed ◽  
Doped Polymer

We have employed two-dimensional electronic spectroscopy to reveal detrimental electronic coupling among the ions in precursor solution of molecular-doped polymer, which are retained to the processed films. This memory effect renders the charge carriers to be bound resulting into poor doping efficiency.

Signatures of Strong Vibronic Coupling Mediating Coherent Charge Transfer in Two-Dimensional Electronic Spectroscopy

2019 ◽  
Vol 74 (8) ◽  
pp. 721-737
Author(s):  
Antonietta De Sio ◽  
Xuan Trung Nguyen ◽  
Christoph Lienau
Keyword(s):  
Charge Transfer ◽  
Organic Photovoltaics ◽  
Vibrational Mode ◽  
Electronic Spectroscopy ◽  
Vibronic Coupling ◽  
Two Dimensional ◽  
Vibrational Motion ◽  
Donor And Acceptor ◽  
Stretching Vibrations ◽  
Vibronic Couplings

AbstractThe role of molecular vibrations for the persistence of quantum coherences, recently observed in photoinduced charge transfer reactions in both biological and artificial energy conversion systems at room temperature, is currently being intensely discussed. Experiments using two-dimensional electronic spectroscopy (2DES) suggest that vibrational motion – and its coupling to electronic degrees of freedom – may play a key role for such coherent dynamics and potentially even for device function. In organic photovoltaics materials, strong coupling of electronic and vibrational motion is predicted, especially for ubiquitous C=C stretching vibrations. The signatures of such strong vibronic couplings in 2DES are, however, debated. Here we analyse the effect of strong vibronic coupling in model simulations of 2DES spectra and dynamics for an electronic dimer coupled to a single high-frequency vibrational mode. This system represents the simplest conceivable model for a prototypical donor–acceptor interface in the active layer of organic solar cells. The vibrational mode is chosen to mimic C=C stretching vibrations with typical large vibronic couplings predicted in organic photovoltaics materials. Our results show that the decisive signatures of strong vibronic coupling mediating coherent charge transfer between donor and acceptor are not only temporally oscillating cross-peaks, but also most importantly characteristic peak splittings in the 2DES spectra. The 2DES pattern thus directly reflects the new eigenstates of the system that are formed by strong mixing of electronic states and vibrational mode.

Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

2019 ◽  
Author(s):  
Simil Thomas ◽  
Hong Li ◽  
Raghunath R. Dasari ◽  
William Dichtel ◽  
Seth R. Marder ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Polymer Networks ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
X Ray Diffraction ◽  
Zinc Porphyrin ◽  
Design And Synthesis ◽  
Predicted Values

<p>We have considered three two-dimensional (2D) π-conjugated polymer networks (i.e., covalent organic frameworks, COFs) materials based on pyrene, porphyrin, and zinc-porphyrin cores connected <i>via</i> diacetylenic linkers. Their electronic structures, investigated at the density functional theory global-hybrid level, are indicative of valence and conduction bands that have large widths, ranging between 1 and 2 eV. Using a molecular approach to derive the electronic couplings between adjacent core units and the electron-vibration couplings, the three π-conjugated 2D COFs are predicted to have ambipolar charge-transport characteristics with electron and hole mobilities in the range of 65-95 cm<sup>2</sup>V<sup>-1</sup>s<sup>-1</sup>. Such predicted values rank these 2D COFs among the highest-mobility organic semiconductors. In addition, we have synthesized the zinc-porphyrin based 2D COF and carried out structural characterization via powder X-ray diffraction and surface area analysis, which demonstrates the feasability of these electroactive networks.</p>

Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

2019 ◽  
Author(s):  
Simil Thomas ◽  
Hong Li ◽  
Raghunath R. Dasari ◽  
Austin Evans ◽  
William Dichtel ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Polymer Networks ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
X Ray Diffraction ◽  
Zinc Porphyrin ◽  
Design And Synthesis ◽  
Predicted Values

<p>We have considered three two-dimensional (2D) π-conjugated polymer networks (i.e., covalent organic frameworks, COFs) materials based on pyrene, porphyrin, and zinc-porphyrin cores connected <i>via</i> diacetylenic linkers. Their electronic structures, investigated at the density functional theory global-hybrid level, are indicative of valence and conduction bands that have large widths, ranging between 1 and 2 eV. Using a molecular approach to derive the electronic couplings between adjacent core units and the electron-vibration couplings, the three π-conjugated 2D COFs are predicted to have ambipolar charge-transport characteristics with electron and hole mobilities in the range of 65-95 cm<sup>2</sup>V<sup>-1</sup>s<sup>-1</sup>. Such predicted values rank these 2D COFs among the highest-mobility organic semiconductors. In addition, we have synthesized the zinc-porphyrin based 2D COF and carried out structural characterization via powder X-ray diffraction and surface area analysis, which demonstrates the feasability of these electroactive networks.</p>

scholarly journals Two-Dimensional Charge Transport in Disordered Organic Semiconductors

2012 ◽  
Vol 109 (5) ◽  
Author(s):  
J. J. Brondijk ◽  
W. S. C. Roelofs ◽  
S. G. J. Mathijssen ◽  
A. Shehu ◽  
T. Cramer ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Two Dimensional

Combined Healing and Doping of Transition Metal Dichalcogenides Through Molecular Functionalization

2021 ◽  
Author(s):  
Sai Manoj Gali ◽  
David Beljonne
Keyword(s):  
Transition Metal ◽  
Charge Transport ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Metal Dichalcogenides

Transition Metal Dichalcogenides (TMDCs) are emerging as promising two-dimensional (2D) materials. Yet, TMDCs are prone to inherent defects such as chalcogen vacancies, which are detrimental to charge transport. Passivation of...

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

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