Solution-Processable Donor-Acceptor Polymers with Modular Electronic Properties and Very Narrow Bandgaps

2014 ◽  
Vol 35 (17) ◽  
pp. 1516-1521 ◽  
Author(s):  
Michael E. Foster ◽  
Benjamin A. Zhang ◽  
Dustin Murtagh ◽  
Yi Liu ◽  
Matthew Y. Sfeir ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Donor Acceptor ◽  
Solution Processable

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

2019 ◽  
Author(s):  
Qi Yuan ◽  
Alejandro Santana-Bonilla ◽  
Martijn Zwijnenburg ◽  
Kim Jelfs
Keyword(s):  
Neural Network ◽  
Electronic Properties ◽  
Transfer Learning ◽  
Recurrent Neural Network ◽  
Chemical Space ◽  
Generative Models ◽  
Molecular Features ◽  
Donor Acceptor ◽  
Homo Lumo ◽  
Training Sets

<p>The chemical space for novel electronic donor-acceptor oligomers with targeted properties was explored using deep generative models and transfer learning. A General Recurrent Neural Network model was trained from the ChEMBL database to generate chemically valid SMILES strings. The parameters of the General Recurrent Neural Network were fine-tuned via transfer learning using the electronic donor-acceptor database from the Computational Material Repository to generate novel donor-acceptor oligomers. Six different transfer learning models were developed with different subsets of the donor-acceptor database as training sets. We concluded that electronic properties such as HOMO-LUMO gaps and dipole moments of the training sets can be learned using the SMILES representation with deep generative models, and that the chemical space of the training sets can be efficiently explored. This approach identified approximately 1700 new molecules that have promising electronic properties (HOMO-LUMO gap <2 eV and dipole moment <2 Debye), 6-times more than in the original database. Amongst the molecular transformations, the deep generative model has learned how to produce novel molecules by trading off between selected atomic substitutions (such as halogenation or methylation) and molecular features such as the spatial extension of the oligomer. The method can be extended as a plausible source of new chemical combinations to effectively explore the chemical space for targeted properties.</p>

scholarly journals Hole-transporting side-chain polystyrenes based on TCTA with tuned glass transition and optimized electronic properties

RSC Advances ◽  
2015 ◽  
Vol 5 (101) ◽  
pp. 83122-83128 ◽  
Author(s):  
Felix R. P. Limberg ◽  
Arunas Miasojedovas ◽  
Patrick Pingel ◽  
Felix Reisbeck ◽  
Silvia Janietz ◽  
...  
Keyword(s):  
Glass Transition ◽  
Electronic Properties ◽  
Significant Influence ◽  
Life Time ◽  
Side Chain ◽  
Hole Transporting ◽  
Solution Processable

The development of crosslinkable materials for solution processable OLEDs presents challenges, especially regarding the adjustment of the glass transition, which has a significant influence on crosslinking kinetics and device life-time.

Electronic properties of an electron donor-acceptor polymer blend

1988 ◽  
Vol 21 (6) ◽  
pp. 1888-1890 ◽  
Author(s):  
Toshiyuki Uryu ◽  
Haruki Ohkawa ◽  
Takashi Furuichi ◽  
Ryuichi Oshima
Keyword(s):  
Electronic Properties ◽  
Polymer Blend ◽  
Electron Donor ◽  
Donor Acceptor

Fused donor–acceptor π-conjugated diazatruxenones: synthesis and electronic properties

2018 ◽  
Vol 5 (11) ◽  
pp. 1748-1755 ◽  
Author(s):  
Angela Benito-Hernández ◽  
Mardia T. El-Sayed ◽  
Juan T. López Navarrete ◽  
M. Carmen Ruiz Delgado ◽  
Berta Gómez-Lor
Keyword(s):  
Charge Transport ◽  
Electronic Properties ◽  
Acceptor Molecule ◽  
Promising Candidate ◽  
Donor Acceptor

A promising candidate for ambipolar charge transport: a disk-like platform, diazatruxenone, as a novel, compact and planar donor–acceptor molecule.

Well-defined star-shaped donor–acceptor conjugated molecules for organic resistive memory devices

2015 ◽  
Vol 51 (75) ◽  
pp. 14179-14182 ◽  
Author(s):  
Hung-Chin Wu ◽  
Jicheng Zhang ◽  
Zhishan Bo ◽  
Wen-Chang Chen
Keyword(s):  
Charge Storage ◽  
Memory Devices ◽  
Resistive Memory ◽  
Conjugated Molecules ◽  
Storage Materials ◽  
End Groups ◽  
Donor Acceptor ◽  
Solution Processable ◽  
First Time

Solution processable star-shaped donor–acceptor conjugated molecules are explored for the first time as charge storage materials for resistor-type memory devices with a triphenylamine (donor) core, and three 1.8-naphthalimide (acceptors) end-groups.

Synthesis and photovoltaic properties of A–D–A type non-fullerene acceptors containing isoindigo terminal units

RSC Advances ◽  
2015 ◽  
Vol 5 (130) ◽  
pp. 107566-107574 ◽  
Author(s):  
Xin Liu ◽  
Yuan Xie ◽  
Xinyi Cai ◽  
Yunchuan Li ◽  
Hongbin Wu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Organic Molecules ◽  
Photovoltaic Properties ◽  
Donor Acceptor ◽  
Solution Processable ◽  
Terminal Units

Four solution-processable acceptor–donor–acceptor structured organic molecules with isoindigo as terminal acceptor units and different aromatic rigid planar cores as donor units were designed and synthesized as the acceptor materials in organic solar cells (OSCs).

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study

2020 ◽  
pp. 1-17
Author(s):  
Mohsen Doust Mohammadi ◽  
Idris H. Salih ◽  
Hewa Y. Abdullah
Keyword(s):  
Electronic Properties ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Physical Adsorption ◽  
Single Point ◽  
Basis Set ◽  
Total Density ◽  
Electron Configuration ◽  
Doped Fullerenes ◽  
Donor Acceptor

In this investigation, the feasibility of detecting the amantadine (AMD) molecule onto the outer surface of pristine fullerene (C[Formula: see text]), as well as C[Formula: see text]X ([Formula: see text], Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the HSEH1PBE functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD and M062X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and the quantum theory of atoms in molecules (QTAIM) were implemented using the B3LYP-D3/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor NBO interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the AMD molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. Among the doped fullerenes, Ge-doped structure has very high adsorption energy compared to other elements. Generally, it was revealed that the sensitivity of the adsorption will be increased when the AMD molecule interacts with the decorated fullerenes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanocarrier.

scholarly journals Cover Feature: Synthesis, Photophysical and Electronic Properties of New Red‐to‐NIR Emitting Donor–Acceptor Pyrene Derivatives (Chem. Eur. J. 2/2020)

2019 ◽  
Vol 26 (2) ◽  
pp. 346-346
Author(s):  
Julia Merz ◽  
Maximilian Dietz ◽  
Yvonne Vonhausen ◽  
Frederik Wöber ◽  
Alexandra Friedrich ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Pyrene Derivatives ◽  
Donor Acceptor

Effects of a Central Atom and Peripheral Substituents on Photoinduced Electron Transfer in the Phthalocyanine–Fullerene Donor–Acceptor Solution-Processable Dyads

2020 ◽  
Vol 124 (7) ◽  
pp. 4010-4023 ◽  
Author(s):  
Ekaterina N. Ovchenkova ◽  
Natatiya G. Bichan ◽  
Arshak A. Tsaturyan ◽  
Nadezhda O. Kudryakova ◽  
Matvey S. Gruzdev ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Photoinduced Electron Transfer ◽  
Central Atom ◽  
Donor Acceptor ◽  
Solution Processable ◽  
Acceptor Solution
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