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

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.

Herringbone to cofacial solid state packing via H-bonding in diketopyrrolopyrrole (DPP) based molecular crystals: influence on charge transport

2015 ◽  
Vol 51 (1) ◽  
pp. 97-100 ◽  
Author(s):  
Joydeep Dhar ◽  
Durga Prasad Karothu ◽  
Satish Patil
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Charge Transport ◽  
Carrier Mobility ◽  
Crystal Packing ◽  
Molecular Crystals ◽  
Charge Carrier Mobility ◽  
Molecular Materials

A change in crystal packing from herringbone to cofacial via H-bonding improves charge carrier mobility in diketopyrrolopyrrole based molecular materials.

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

2018 ◽  
Author(s):  
Francesco Salerno ◽  
Beth Rice ◽  
Julia Schmidt ◽  
Matthew J. Fuchter ◽  
Jenny Nelson ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Carrier Mobility ◽  
Chemical Structure ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Individual Factor ◽  
Charge Mobility ◽  
Order Of Magnitude ◽  
Small Change

<p>The properties of an organic semiconductor are dependent on both the chemical structure of the molecule involved, and how it is arranged in the solid-state. It is challenging to extract the influence of each individual factor, as small changes in the molecular structure often dramatically change the crystal packing and hence solid-state structure. Here, we use calculations to explore the influence of the nitrogen position on the charge mobility of a chiral organic molecule when the crystal packing is kept constant. The transfer integrals for a series of enantiopure aza[6]helicene crystals sharing the same packing were analysed in order to identify the best supramolecular motifs to promote charge carrier mobility. The regioisomers considered differ only in the positioning of the nitrogen atom in the aromatic scaffold. The simulations showed that even this small change in the chemical structure has a strong effect on the charge transport in the crystal, leading to differences in charge mobility of up to one order of magnitude. Some aza[6]helicene isomers that were packed interlocked with each other showed high HOMO-HOMO integrals (up to 70 meV), whilst molecules arranged with translational symmetry generally afforded the highest LUMO-LUMO integrals (40 - 70 meV). As many of the results are not intuitively obvious, a computational approach provides additional insight into the design of new semiconducting organic materials.</p>

The Unique Carrier Mobility of Monolayer Janus MoSSe Nanoribbons: A First-Principles Study

2021 ◽  
Author(s):  
Wenjin Yin ◽  
Yu Liu ◽  
Bo Wen ◽  
Xi-Bo Li ◽  
Yi-Feng Chai ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Transport Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Semiconductor Materials ◽  
Nanoscale Devices ◽  
First Principles Study ◽  
Determining Factor

Charge-carrier mobility is a determining factor for the transport properties of semiconductor materials, and strongly related to the opto-electronics performance of nanoscale devices. Here, we investigate the electronic properties and...

Widely tunable and anisotropic charge carrier mobility in monolayer tin(ii) selenide using biaxial strain: a first-principles study

2017 ◽  
Vol 5 (5) ◽  
pp. 1247-1254 ◽  
Author(s):  
Mei Zhou ◽  
Xiaobin Chen ◽  
Menglei Li ◽  
Aijun Du
Keyword(s):  
Charge Carrier ◽  
Transport Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Compressive Strain ◽  
Charge Carrier Mobility ◽  
Biaxial Strain ◽  
First Principles Study ◽  
Biaxial Tensile

Our first-principles study demonstrate that biaxial tensile/compressive strain is vital in manipulating transport properties of monolayer SnSe.

Effect of Film Morphology on Charge Transport in C60-based Organic Field Effect Transistors

2010 ◽  
Vol 1270 ◽  
Author(s):  
Mujeeb Ullah ◽  
Andrey K. Kadashchuk ◽  
Philipp Stadler ◽  
Alexander Kharchenko ◽  
Almantas Pivrikas ◽  
...  
Keyword(s):  
Grain Size ◽  
Charge Carrier ◽  
Substrate Temperature ◽  
Charge Transport ◽  
Field Effect ◽  
Carrier Mobility ◽  
Field Effect Transistors ◽  
Charge Carrier Mobility ◽  
Film Morphology ◽  
Organic Field Effect Transistors

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.

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

Química Nova ◽  
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.

scholarly journals Elucidating charge transport mechanisms in cellulose-stabilized graphene inks

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.

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

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&amp;D towards accelerated R&amp;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.

Effects of substituents on intermolecular interaction, morphology, and charge transport of novel bis-lactam-based molecules

2021 ◽  
Author(s):  
Su-Yeon Kim ◽  
Jin Hong Kim ◽  
Min-Woo Choi ◽  
Ji Eon Kwon ◽  
Soo Young Park
Keyword(s):  
Charge Carrier ◽  
Charge Transport ◽  
Intermolecular Interaction ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
High Charge ◽  
High Charge Carrier Mobility

To elucidate the origin of high charge carrier mobility in the bis-lactam compounds with twisted geometries, we designed and synthesized a series of 3,7-diphenyl-1,5-dioctyl-1,5-naphthyridine-2,6-dione (NTDP) derivatives bearing various substituents (i.e.,...

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

2018 ◽  
Author(s):  
Francesco Salerno ◽  
Beth Rice ◽  
Julia Schmidt ◽  
Matthew J. Fuchter ◽  
Jenny Nelson ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Carrier Mobility ◽  
Chemical Structure ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Individual Factor ◽  
Charge Mobility ◽  
Order Of Magnitude ◽  
Small Change

<p>The properties of an organic semiconductor are dependent on both the chemical structure of the molecule involved, and how it is arranged in the solid-state. It is challenging to extract the influence of each individual factor, as small changes in the molecular structure often dramatically change the crystal packing and hence solid-state structure. Here, we use calculations to explore the influence of the nitrogen position on the charge mobility of a chiral organic molecule when the crystal packing is kept constant. The transfer integrals for a series of enantiopure aza[6]helicene crystals sharing the same packing were analysed in order to identify the best supramolecular motifs to promote charge carrier mobility. The regioisomers considered differ only in the positioning of the nitrogen atom in the aromatic scaffold. The simulations showed that even this small change in the chemical structure has a strong effect on the charge transport in the crystal, leading to differences in charge mobility of up to one order of magnitude. Some aza[6]helicene isomers that were packed interlocked with each other showed high HOMO-HOMO integrals (up to 70 meV), whilst molecules arranged with translational symmetry generally afforded the highest LUMO-LUMO integrals (40 - 70 meV). As many of the results are not intuitively obvious, a computational approach provides additional insight into the design of new semiconducting organic materials.</p>

Sign in / Sign up

Export Citation Format

Share Document