scholarly journals Hydrogenation of Fullerene C60: Material Design of Organic Semiconductors by Computation

Hydrogenation ◽  
10.5772/48534 ◽  
2012 ◽  
Author(s):  
Ken Tokunaga
Keyword(s):  
Organic Semiconductors ◽  
Material Design ◽  
Fullerene C60

scholarly journals Material Design Inputs from Charge Density Analysis in Organic Semiconductors

2014 ◽  
Vol 70 (a1) ◽  
pp. C1552-C1552
Author(s):  
Venkatesha Hathwar ◽  
Mads Jørgensen ◽  
Mattia Sist ◽  
Jacob Overgaard ◽  
Bo Iversen ◽  
...  
Keyword(s):  
Single Crystal ◽  
Electron Density ◽  
Organic Semiconductors ◽  
Field Effect Transistors ◽  
High Mobility ◽  
Material Design ◽  
Detailed Comparison ◽  
Light Emitting ◽  
Density Analysis ◽  
P Type

In recent years, semiconducting organic materials have attracted a considerable amount of interest to develop all-organic or hybrid organic-inorganic electronic devices such as organic light-emitting diodes (OLEDs), organic field-effect transistors (OFETs), or photovoltaic cells. Rubrene (5,6,11,12-tetraphenyltetracene, RUB) is one of the most explored compound in this area as it has nearly 100% fluorescence quantum efficiency in solution. Additionally, the OFET fabricated by vacuum-deposited using orthorhombic rubrene single crystals show p-type characteristics with high mobility up to 20cm2/Vs (Podzorov et al., 2004). The large charge-carrier mobilities measured have been attributed to the packing motif (Fig a) which provides enough spatial overlap of the π-conjugated tetracene backbone. In the same time, RUB undergoes an oxidation in the presence of light to form rubrene endoperoxide (RUB-OX) (Fumagalli et al., 2011). RUB-OX molecules show electronic and structural properties strikingly different from those of RUB, mainly due to the disruption in the conjugate stacking of tetracene moieties. The significant semiconducting property of RUB is not clear yet. In this context, high resolution single crystal X-ray data of RUB (Fig b) and RUB-OX have been collected at 100K. Owing to the presence of weak aromatic stacking and quadrupolar interactions, the neutron single crystal data is also collected at 100K. The C-H bond distances and scaled anisotropic displacement parameters (ADP) of hydrogens from the neutron experiment are used in the multipolar refinements of electron density. The chemical bonding features (Fig c), the topology of electron density and strength of weak interaction are calculated by the Atoms in Molecules (AIM) theory (Bader, 1990). It is further supported by the source function description and mapping of non-covalent interactions based on the electron density. The detailed comparison of two organic semiconductors, RUB and RUB-OX will be discussed.

Synthesis and Solution Self-Assembly Behavior of Porphyrin Tethered by Fullerene C60

2013 ◽  
Vol 668 ◽  
pp. 696-700 ◽  
Author(s):  
Wilson Lelei Sitienei ◽  
Lodrick Makokha Wangatia ◽  
Ting Zeng ◽  
Bin Sun ◽  
Mei Fang Zhu
Keyword(s):  
Self Assembly ◽  
Material Design ◽  
Spectroscopic Studies ◽  
Fullerene C60 ◽  
The Self ◽  
Steady State Fluorescence ◽  
Spectrum Measurement ◽  
Novel Material ◽  
Assembly Behavior ◽  
Soret Absorption

This paper focuses on the synthesis, spectroscopic studies and self-assembly behavior of porphyrin phenyl linked fullerene C60 dyad, which included COOH groups in its fullerene unit so as to promote its adsorption onto TiO2. UV-Vis spectrum and steady-state fluorescence spectrum measurement, showed that the self-assembly of this compound in different solvents with different polarities. The results show that the soret absorption peak slightly blue shifted by 5 nm in acetonitrile and 2 nm in tetrahydrofuran, while the soret peaks in toluene solution was the same as in chloroform. Increasing concentration from 1x10-6 mol/L to 2x10-5 mol/L in chloroform resulted into aggregation, also the slight red shifting on cooling from 900C to 100C was observed from a temperature dependant UV-Vis absorption spectra, thus indicates aggregation. All these features may indicate presence of J-type aggregation happening in 4-methylphenyl-H2porhyrin-fullerene C60-COOH. In addition, the fluorescence of 4-methylphenyl-H2Porhyrin-fullerene C60-COOH has been quenched compared to that of pure 4-methylphenyl-H2porhyrin-OH under the same concentration. Therefore, this novel material design may find good application in photoelectric devices.

Insights of device structure, process and material design for organic thin-film transistor towards functional circuit integration

2021 ◽  
Author(s):  
Xiaojun Guo ◽  
Lei Han ◽  
Xiao Hou
Keyword(s):  
Thin Film ◽  
Organic Semiconductors ◽  
Thin Film Transistor ◽  
Material Design ◽  
Organic Thin Film ◽  
Organic Thin Film Transistor ◽  
Device Structure ◽  
Material Chemistry ◽  
Circuit Integration ◽  
Processing Techniques

With tremendous efforts from material chemistry and processing techniques of organic semiconductors (OSCs), organic thin-film transistors (OTFTs) with much higher mobilities than that of amorphous silicon (a-Si) TFTs have been...

ChemInform Abstract: Material Design of Organic Semiconductors for Light Emitting Organic Field-Effect Transistors and Their Device Characteristics

ChemInform ◽  
2008 ◽  
Vol 39 (44) ◽  
Author(s):  
Masayuki Yahiro ◽  
Tomo Sakanoue ◽  
Hiroyuki Uchiuzou ◽  
Takahito Oyamada ◽  
Akio Toshimitsu ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
Field Effect ◽  
Field Effect Transistors ◽  
Material Design ◽  
Organic Field Effect Transistors ◽  
Light Emitting

Energetic Control of Redox-Active Polymers Towards Safe Organic Bioelectronic Materials

2019 ◽  
Author(s):  
Alexander Giovannitti ◽  
Reem B. Rashid ◽  
Quentin Thiburce ◽  
Bryan D. Paulsen ◽  
Camila Cendra ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Organic Semiconductors ◽  
Side Reaction ◽  
Semiconducting Polymers ◽  
Side Reactions ◽  
Redox Active ◽  
Donor Acceptor ◽  
Electrochemical Devices ◽  
Biological Environment ◽  
Device Operation

<p>Avoiding faradaic side reactions during the operation of electrochemical devices is important to enhance the device stability, to achieve low power consumption, and to prevent the formation of reactive side‑products. This is particularly important for bioelectronic devices which are designed to operate in biological systems. While redox‑active materials based on conducting and semiconducting polymers represent an exciting class of materials for bioelectronic devices, they are susceptible to electrochemical side‑reactions with molecular oxygen during device operation. We show that this electrochemical side reaction yields hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>), a reactive side‑product, which may be harmful to the local biological environment and may also accelerate device degradation. We report a design strategy for the development of redox-active organic semiconductors based on donor-acceptor copolymers that prevent the formation of H<sub>2</sub>O<sub>2</sub> during device operation. This study elucidates the previously overlooked side-reactions between redox-active conjugated polymers and molecular oxygen in electrochemical devices for bioelectronics, which is critical for the operation of electrolyte‑gated devices in application-relevant environments.</p>

ORGANIC (1).pdf

2017 ◽  
Author(s):  
Benjamin Sanchez-Lengeling ◽  
Carlos Outeiral ◽  
Gabriel L. Guimaraes ◽  
Alan Aspuru-Guzik
Keyword(s):  
Machine Learning ◽  
Learning Community ◽  
Chemical Species ◽  
Material Design ◽  
Organic Photovoltaic ◽  
Generative Adversarial Networks ◽  
Generative Adversarial Network ◽  
Adversarial Network ◽  
Adversarial Networks ◽  
Photovoltaic Material

Molecular discovery seeks to generate chemical species tailored to very specific needs. In this paper, we present ORGANIC, a framework based on Objective-Reinforced Generative Adversarial Networks (ORGAN), capable of producing a distribution over molecular space that matches with a certain set of desirable metrics. This methodology combines two successful techniques from the machine learning community: a Generative Adversarial Network (GAN), to create non-repetitive sensible molecular species, and Reinforcement Learning (RL), to bias this generative distribution towards certain attributes. We explore several applications, from optimization of random physicochemical properties to candidates for drug discovery and organic photovoltaic material design.

Quantitative Image Analysis of Fractal-like Thin Films of Organic Semiconductors

2018 ◽  
Author(s):  
Weikun Zhu ◽  
Erfan Mohammadi ◽  
Ying Diao
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Image Analysis ◽  
Fractal Dimension ◽  
Organic Semiconductors ◽  
Film Growth ◽  
Electronic Device ◽  
Significant Control ◽  
Semiconductor Thin Films ◽  
Two Parameters

Morphology modulation offers significant control over organic electronic device performance. However, morphology quantification has been rarely carried out via image analysis. In this work, we designed a MATLAB program to evaluate two key parameters describing morphology of small molecule semiconductor thin films: fractal dimension and film coverage. We then employ this program in a case study of meniscus-guided coating of 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C<sub>8</sub>-BTBT) under various conditions to analyze a diverse and complex morphology set. The evolution of morphology in terms of fractal dimension and film coverage was studied as a function of coating speed. We discovered that combined fractal dimension and film coverage can quantitatively capture the key characteristics of C<sub>8</sub>-BTBT thin film morphology; change of these two parameters further inform morphology transition. Furthermore, fractal dimension could potentially shed light on thin film growth mechanisms.

New Insights into the Nature of the Band Gap of CuGeO3 Nanoparticles: Synthesis, Electronic Structure, and Optical and Photocatalytic Properties

2019 ◽  
Author(s):  
Victor Y. Suzuki ◽  
Luís Henrique Cardozo Amorin ◽  
Natália H. de Paula ◽  
Anderson R. Albuquerque ◽  
Julio Ricardo Sambrano ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Material Design ◽  
Photocatalytic Properties ◽  
Critical Parameters ◽  
Synthetic Approach ◽  
Microwave Assisted ◽  
Theoretical Approaches ◽  
Nanoparticles Synthesis ◽  
First Time

<p>We report, for the first time, new insights into the nature of the band gap of <a>CuGeO<sub>3</sub> </a>(CGO) nanocrystals synthesized from a microwave-assisted hydrothermal method in the presence of citrate. To the best of our knowledge, this synthetic approach has the shortest reaction time and it works at the lowest temperatures reported in the literature for the preparation of these materials. The influence of the surfactant on the structural, electronic, optical, and photocatalytic properties of CGO nanocrystals is discussed by a combination of experimental and theoretical approaches, and that results elucidates the nature of the band gap of synthetized CGO nanocrystals. We believe that this particular strategy is one of the most critical parameters for the development of innovative applications and that result could shed some light on the emerging material design with entirely new properties.</p> <p><b> </b></p>

Sign in / Sign up

Export Citation Format

Share Document