scholarly journals Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2′-biphenyl)borinic 8-oxyquinolinate

2014 ◽  
Vol 16 (41) ◽  
pp. 22762-22774 ◽  
Author(s):  
Grzegorz Wesela-Bauman ◽  
Sergiusz Luliński ◽  
Janusz Serwatowski ◽  
Krzysztof Woźniak
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
System P ◽  
Transfer Properties

First example of polymorphism and its impact on the charge transport properties of a model borinic quinolinate system.

THEORETICAL INVESTIGATIONS OF THE CHARGE TRANSFER PROPERTIES IN OLIGOTHIOPHENE DERIVATIVES

2012 ◽  
Vol 11 (03) ◽  
pp. 631-640 ◽  
Author(s):  
AHMAD IRFAN ◽  
ABDULLAH G. AL-SEHEMI ◽  
ABDULLAH M. ASIRI
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Chain Length ◽  
Energy Gap ◽  
Reorganization Energy ◽  
Theoretical Investigations ◽  
Reorganization Energies ◽  
Transfer Properties

The structures of 5,5′-bis(naphth-2-yl)- 2,2′-bithiophene (NaT2), 5,5″-bis(naphth-2-yl)-2,2′:5′,2′-terthiophene (NaT3), 5,5‴-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴-tetrathiophene (NaT4), 5,5″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″-quinquethiophene (NaT5) and 5,5′″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″:5″″,2′″″-sexithiophene (NaT6) have been optimized at PBE1PBE/6-31G* level of theory. By increasing the chain length (thiophene units) energy gap decreases. The hole reorganization energy also decreases from NaT2–NaT6 . We have observed that mobility of NaT5 and NaT6 can be enhanced by minimizing the polarization and relaxation. The end-capped naphthyl groups have been rotated from 0°–60° in the case study of NaT2 , it was found that hole reorganization energy increases with the increment in angle. Furthermore the charge transport properties of 5,5′-bis(thionaphth-2-yl)-2,2′-bithiophene (TNT2), 5,5″-bis(thionaphth-2-yl)-2,2′:5′,2″-terthiophene (TNT3), and 5,5‴-bis(thionaphth-2-yl)-2,2′:5′,2″:5″,2‴-quaterthiophene (TNT4) have been investigated at the same level of theory. It has been studied that cis isomers have higher hole reorganization energies as compared to trans ones thus these isomers would diminish the mobility.

Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors

2017 ◽  
Vol 19 (21) ◽  
pp. 13978-13993 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Theoretical Investigations ◽  
Transfer Properties

The effects of substituents at the thiophene α-position of NDTI on the electronic structures, stability, molecular packing and the charge transport properties were investigated using quantum chemical methods.

Charge transport properties of co-evaporated organic–inorganic thin film charge transfer complexes: effects of intermolecular interactions

2020 ◽  
Vol 8 (47) ◽  
pp. 16725-16729
Author(s):  
Dong Shen ◽  
Yan Wu ◽  
Ming-Fai Lo ◽  
Chun-Sing Lee
Keyword(s):  
Thin Film ◽  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Intermolecular Interactions ◽  
Charge Transfer Complexes

Charge transport properties of the organic–inorganic MoO3 : 6T CTC thin film can be dramatically tuned via rubbing. The effects of intermolecular interactions on these changes are studied in detail.

Impact of molecular and packing structure on the charge-transport properties of hetero[8]circulenes

2021 ◽  
Author(s):  
Nataliya N. Karaush-Karmazin ◽  
Gleb V. Baryshnikov ◽  
Artem V. Kuklin ◽  
Diana I. Saykova ◽  
Hans Ågren ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Packing Structure ◽  
Se Substitution

The charge transfer mobility of hetero[8]circulenes tends to increase with O/NH or S/Se substitution and benzoannelation.

π-Bridge modification of thiazole-bridged DPP polymers for high performance near-IR OSCs

2018 ◽  
Vol 20 (3) ◽  
pp. 1664-1672 ◽  
Author(s):  
Kuangshi Sun ◽  
Xiaoqin Tang ◽  
Yalin Ran ◽  
Rongxing He ◽  
Wei Shen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
High Performance ◽  
Intramolecular Charge Transfer ◽  
Energy Levels ◽  
Near Ir

π-Bridge modification could adjust the molecular energy levels and improve the optical, intramolecular charge transfer and charge transport properties.

Tunable spectra and charge transfer process of benzodifurandione-based polymer by sulfur substitution

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18492-18500 ◽  
Author(s):  
Chaofan Sun ◽  
Dawei Qi ◽  
Yuanzuo Li ◽  
LinPo Yang
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Transfer Process ◽  
Ground State ◽  
Density Functional ◽  
Charge Transfer Process ◽  
Functional Theory ◽  
Ground State Geometry

The ground state geometry, optical and charge transport properties of benzodifurandione-based PPV (BDPPV) have been studied with density functional theory methods.

scholarly journals Morphologies and Charge‐Transfer: Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite (Adv. Mater. Interfaces 8/2019)

2019 ◽  
Vol 6 (8) ◽  
pp. 1970052
Author(s):  
Andrés Pérez‐Guardiola ◽  
Ángel José Pérez‐Jiménez ◽  
Luca Muccioli ◽  
Juan Carlos Sancho‐García
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Transfer Structure

scholarly journals Investigating structure-charge transport relationships in thiophene substituted naphthyridine crystalline materials by computational model systems

2020 ◽  
Vol 22 (43) ◽  
pp. 25315-25324
Author(s):  
Madeline M. Lewis ◽  
Adeel A. Ahmed ◽  
Lisa Gerstmann ◽  
Jesus Calvo-Castro
Keyword(s):  
Charge Transfer ◽  
Computational Model ◽  
Charge Transport ◽  
Model Systems ◽  
Crystalline Materials ◽  
Transfer Properties

An in-depth evaluation of the charge transfer properties of naphthyridine-based systems is reported.

scholarly journals Tunable charge transfer properties in metal-phthalocyanine heterojunctions

Nanoscale ◽  
2016 ◽  
Vol 8 (16) ◽  
pp. 8607-8617 ◽  
Author(s):  
P. F. Siles ◽  
T. Hahn ◽  
G. Salvan ◽  
M. Knupfer ◽  
F. Zhu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Transport Properties ◽  
Carrier Mobility ◽  
Spatial Mapping ◽  
Transport Mechanisms ◽  
Metal Phthalocyanine ◽  
Conductive Afm ◽  
Transfer Properties

The transport properties of phthalocyanine heterojunctions are precisely tuned via engineering of the organic heterostructure. Conductive AFM techniques allow identifying transport mechanisms and performing nanoscale spatial mapping of carrier mobility.

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