Suppression of dynamic disorder by electrostatic interactions in structurally close organic semiconductors

We present an efficient surface hopping approach tailored to study charge transport in high mobility organic semiconductors and discuss key improvements with regard to decoherence, trivial crossings and spurious charge transfer.

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Electronic Structure, Electron-Phonon Coupling and Charge Transport in Crystalline Rubrene Under Mechanical Strain

10.26434/chemrxiv.8015645 ◽

2019 ◽

Author(s):

Michael Ruggiero ◽

Sergio Ciuchi ◽

Simone Fratini ◽

Gabriele D'Avino

Keyword(s):

Charge Transfer ◽

Charge Transport ◽

Mechanical Response ◽

Compressive Strain ◽

Mechanical Strain ◽

High Mobility ◽

Phonon Coupling ◽

Electron Phonon Coupling ◽

Transfer Integrals ◽

Energetic Disorder

<div> <div> <div><p>Motivated by the potential for application of organic semiconductors in exible electronics, we present a theoretical study aiming at elucidating the interplay between mechanical strain and electronic, vibrational and charge transport properties of the prototypical high-mobility molecular semiconductor rubrene. Our study considers several factors that can play a role in the electro-mechanical response of a soft, van-der-Waals bonded, molecular crystal, such as intermolecular charge transfer integrals, lattice dynamics and electron phonon coupling. We find that compressive strain leads to an increase in magnitude of charge transfer integrals but also of the energetic disorder hampering the mobility. Charge transport simulations, based on the transient localization framework and fed with first-principles inputs, reveal a remarkably different response to strain applied along different crystal axes, in line with most recent experiments. The critical interplay between energetic disorder of intrinsic and extrinsic nature on the mobility-strain relationship is also discussed. The theoretical approach proposed in this work paves the way for the systematic study of the electro-mechanical response of different classes of high-mobility molecular semiconductors.</p></div> </div> </div>

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Electronic Structure, Electron-Phonon Coupling and Charge Transport in Crystalline Rubrene Under Mechanical Strain

10.26434/chemrxiv.8015645.v1 ◽

2019 ◽

Author(s):

Michael Ruggiero ◽

Sergio Ciuchi ◽

Simone Fratini ◽

Gabriele D'Avino

Keyword(s):

Charge Transfer ◽

Charge Transport ◽

Mechanical Response ◽

Compressive Strain ◽

Mechanical Strain ◽

High Mobility ◽

Phonon Coupling ◽

Electron Phonon Coupling ◽

Transfer Integrals ◽

Energetic Disorder

<div> <div> <div><p>Motivated by the potential for application of organic semiconductors in exible electronics, we present a theoretical study aiming at elucidating the interplay between mechanical strain and electronic, vibrational and charge transport properties of the prototypical high-mobility molecular semiconductor rubrene. Our study considers several factors that can play a role in the electro-mechanical response of a soft, van-der-Waals bonded, molecular crystal, such as intermolecular charge transfer integrals, lattice dynamics and electron phonon coupling. We find that compressive strain leads to an increase in magnitude of charge transfer integrals but also of the energetic disorder hampering the mobility. Charge transport simulations, based on the transient localization framework and fed with first-principles inputs, reveal a remarkably different response to strain applied along different crystal axes, in line with most recent experiments. The critical interplay between energetic disorder of intrinsic and extrinsic nature on the mobility-strain relationship is also discussed. The theoretical approach proposed in this work paves the way for the systematic study of the electro-mechanical response of different classes of high-mobility molecular semiconductors.</p></div> </div> </div>

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Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

Materials Horizons ◽

10.1039/d1mh01767e ◽

2022 ◽

Author(s):

Hui Jiang ◽

Jun Ye ◽

Peng Hu ◽

Shengli Zhu ◽

Yanqin Liang ◽

...

Keyword(s):

Charge Transfer ◽

Charge Transport ◽

Electronic Properties ◽

Single Crystals ◽

Organic Semiconductors ◽

Crystal Engineering ◽

Molecular Crystal ◽

Growth Direction ◽

Weak Charge ◽

Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

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Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Chemical Science ◽

10.1039/c6sc04547b ◽

2017 ◽

Vol 8 (4) ◽

pp. 2597-2609 ◽

Cited By ~ 10

Author(s):

Kenley M. Pelzer ◽

Álvaro Vázquez-Mayagoitia ◽

Laura E. Ratcliff ◽

Sergei Tretiak ◽

Raymond A. Bair ◽

...

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Charge Transfer ◽

Charge Transport ◽

Ab Initio ◽

Organic Semiconductors ◽

Multiscale Approach ◽

Classical Approach ◽

Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

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ROLE OF ADENINE AND GUANINE SITES IN HOLE HOPPING IN DNA NANOWIRE

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633609004873 ◽

2009 ◽

Vol 08 (03) ◽

pp. 529-539

Author(s):

INDERPREET KAUR ◽

GIRISH S. KULKARNI ◽

RAM AJORE ◽

RICHA BHARADWAJ ◽

BHANU PRAKASH KOTAMARTHI ◽

...

Keyword(s):

Charge Transfer ◽

Charge Transport ◽

Conformational Changes ◽

Transport Mechanism ◽

Molecular Wire ◽

Charge Transport Mechanism ◽

Close Analysis ◽

Sequence Variations ◽

Transfer Integrals

Transfer integrals for oligos with different bases have been calculated using INDO/Koopman's approximation to unveil the charge transport mechanism in DNA. The sequences, G(A) n G , n = 1, 2, …, 10; G(A) x G(A) y G , x + y = 9; and G(A) x G(A) y G(A) z G , x + y + z = 8, were employed to interpret the Guanine (G) and Adenine(A) hopping. Adenine hopping is found to be faster in G(A) n G sequences with longer Adenine bridges (n ≥ 3). Inserting G-bases in between G(A) 10 G led to a decrease in the value of transfer integrals. Close analysis has revealed that bridge closer to 3′-end forms a hopping bottleneck; however, the presence of bridge at 5′-end enhances the charge transfer through A-hopping. Further insertion of single G sites in G(A) x G(A) y G (where x + y = 9) reduces the transfer integrals, thus explaining the hampering of A-hopping. Hence, sequences of the type G(A) n G , n > 3, are better suited for their application as molecular wire. Finally, studies on the effect of flipping of bases, i.e. flipping G:C to C:G on transfer integrals, have revealed that helical distortions and conformational changes due to sequence variations lead to changes in coupling, which is highly unpredictable.

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