Acene-Containing Donor–Acceptor Conjugated Polymers: Correlation between the Structure of Donor Moiety, Charge Carrier Mobility, and Charge Transport Dynamics in Electronic Devices

AbstractThe critical factor that limits the efficiencies of organic electronic devices is the low charge carrier mobility which is attributed to disorder in organic films. In this work we study the effects of active film morphology on the charge transport in Organic Field Effect Transistors (OFETs). We fabricated the OFETs using different substrate temperature to grow different morphologies of C60 films by Hot Wall Epitaxy. Atomic Force Microscopy images and XRD results showed increasing grain size with increasing substrate temperature. An increase in field effect mobility was observed for different OFETs with increasing grain size in C60 films. The temperature dependence of charge carrier mobility in these devices followed the empirical relation named as Meyer-Neldel Rule and showed different activation energies for films with different degree of disorder. A shift in characteristic Meyer-Neldel energy was observed with changing C60 morphology which can be considered as an energetic disorder parameter.

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Polaron effects and electric field dependence of the charge carrier mobility in conjugated polymers

The Journal of Chemical Physics ◽

10.1063/1.3644931 ◽

2011 ◽

Vol 135 (13) ◽

pp. 134902 ◽

Cited By ~ 16

Author(s):

Mattias Jakobsson ◽

Sven Stafström

Keyword(s):

Charge Carrier ◽

Electric Field ◽

Conjugated Polymers ◽

Field Dependence ◽

Carrier Mobility ◽

Charge Carrier Mobility ◽

Electric Field Dependence

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THEORETICAL INVESTIGATION OF THE EFFECT OF CONJUATION OF THIOPHENE RINGS ON THE CHARGE TRANSPORT OF THIENOCORONENE DERIVATIVES

Química Nova ◽

10.21577/0100-4042.20170820 ◽

2021 ◽

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Zhanrong He ◽

Yuan Li ◽

Meihao Xi ◽

...

Keyword(s):

Charge Carrier ◽

Charge Transport ◽

Carrier Mobility ◽

Density Functional ◽

Thiophene Ring ◽

Energy Charge ◽

Charge Carrier Mobility ◽

Basis Set ◽

Basis Sets ◽

Hybrid Functional

Based on density functional theory, quantum chemical calculations of the charge-transport rates were performed for five disc-shaped coronene derivatives with varying numbers of fused thiophene rings, using different basis sets 6-31+G(d) and 6-311++G(d,p), hybrid functionals (B3LYP, M06-2X, CAM-B3LYP, WB97XD, M08-HX), and a dispersion-corrected hybrid functional (M06-2X+D3). Our results indicate that increasing the basis set and adding diffusion and polarisation functions had little effect on the molecular reorganisation energy, charge-transport matrix element t, and charge carrier mobility μ. The charge carrier mobility calculated using B3LYP were relatively large, whereas the results calculated using CAM-B3LYP and WB97XD were similar. Among the five coronene derivatives, molecule b with one thiophene ring could be candidates for a n-type organic semiconductor, and molecule c with two thiophene rings can be designed as a p-type semiconductor.

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Theoretical investigations of the substituent effect on the electronic and charge transport properties of butterfly molecules

New Journal of Chemistry ◽

10.1039/c9nj01767d ◽

2019 ◽

Vol 43 (31) ◽

pp. 12440-12452

Author(s):

Lijuan Wang ◽

Jianhong Dai ◽

Yan Song

Keyword(s):

Charge Carrier ◽

Charge Transport ◽

Transport Properties ◽

Substituent Effect ◽

Carrier Mobility ◽

Crystal Packing ◽

Charge Carrier Mobility ◽

Theoretical Investigations

Introducing different substituents into the pyrene core leads to different crystal packing motifs, and the charge carrier mobility can be effectively modulated by the introduction of electron-donating and electron-withdrawing groups.

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Elucidating charge transport mechanisms in cellulose-stabilized graphene inks

Journal of Materials Chemistry C ◽

10.1039/d0tc03309j ◽

2020 ◽

Vol 8 (43) ◽

pp. 15086-15091

Author(s):

Ana C. M. de Moraes ◽

Jan Obrzut ◽

Vinod K. Sangwan ◽

Julia R. Downing ◽

Lindsay E. Chaney ◽

...

Keyword(s):

Thin Films ◽

Charge Carrier ◽

Charge Transport ◽

Ethyl Cellulose ◽

Carrier Mobility ◽

Charge Carrier Mobility ◽

Transport Mechanisms ◽

High Charge ◽

Polymer Stabilizer ◽

High Charge Carrier Mobility

Thin-films derived from solution-processed graphene inks that use ethyl cellulose as a polymer stabilizer show mixed metallic-semiconducting charge transport with high charge carrier mobility.

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Effects of conformational symmetry in conjugated side chains on intermolecular packing of conjugated polymers and photovoltaic properties

RSC Advances ◽

10.1039/c5ra21602h ◽

2015 ◽

Vol 5 (128) ◽

pp. 106044-106052 ◽

Cited By ~ 8

Author(s):

Jisoo Shin ◽

Min Kim ◽

Jaewon Lee ◽

Donghun Sin ◽

Heung Gyu Kim ◽

...

Keyword(s):

Charge Carrier ◽

Conjugated Polymers ◽

Carrier Mobility ◽

Light Harvesting ◽

Charge Carrier Mobility ◽

Polymer Chains ◽

Side Chain ◽

Side Chains ◽

Photovoltaic Properties

Introduction of the symmetric conjugated side chain to the conjugated backbone of the polymer was found to improve both the light-harvesting ability of the polymer and its charge carrier mobility, apparently by increasing the packing between the polymer chains.

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De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors

Frontiers in Chemistry ◽

10.3389/fchem.2021.801589 ◽

2021 ◽

Vol 9 ◽

Author(s):

Simon Kaiser ◽

Tobias Neumann ◽

Franz Symalla ◽

Tobias Schlöder ◽

Artem Fediai ◽

...

Keyword(s):

Thin Films ◽

Charge Carrier ◽

Charge Transport ◽

Organic Semiconductors ◽

Carrier Mobility ◽

De Novo ◽

Charge Carrier Mobility ◽

Device Performance ◽

Zero Field ◽

Virtual Design

Organic semiconductors (OSC) are key components in applications such as organic photovoltaics, organic sensors, transistors and organic light emitting diodes (OLED). OSC devices, especially OLEDs, often consist of multiple layers comprising one or more species of organic molecules. The unique properties of each molecular species and their interaction determine charge transport in OSCs—a key factor for device performance. The small charge carrier mobility of OSCs compared to inorganic semiconductors remains a major limitation of OSC device performance. Virtual design can support experimental R&D towards accelerated R&D of OSC compounds with improved charge transport. Here we benchmark a de novo multiscale workflow to compute the charge carrier mobility solely on the basis of the molecular structure: We generate virtual models of OSC thin films with atomistic resolution, compute the electronic structure of molecules in the thin films using a quantum embedding procedure and simulate charge transport with kinetic Monte-Carlo protocol. We show that for 15 common amorphous OSC the computed zero-field and field-dependent mobility are in good agreement with experimental data, proving this approach to be an effective virtual design tool for OSC materials and devices.

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