Efficient Computational Screening of Organic Polymer Photovoltaics

2013 ◽  
Vol 4 (10) ◽  
pp. 1613-1623 ◽  
Author(s):  
Ilana Y. Kanal ◽  
Steven G. Owens ◽  
Jonathon S. Bechtel ◽  
Geoffrey R. Hutchison
Keyword(s):  
Organic Polymer ◽  
Computational Screening ◽  
Polymer Photovoltaics

How charges separate: correlating disorder, free energy, and open-circuit voltage in organic photovoltaics

2019 ◽  
Vol 216 ◽  
pp. 236-251 ◽  
Author(s):  
Débora P. Mroczek ◽  
Vladimir Lankevich ◽  
Eric R. Bittner
Keyword(s):  
Free Energy ◽  
Density Of States ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Organic Polymer ◽  
Type Ii ◽  
Model Type ◽  
Polymer Photovoltaics ◽  
Energetic Disorder

In this paper, we discuss our recent efforts to correlate the role of density of states, entropy, and configurational and energetic disorder to the open-circuit voltage, VOC, of model type-II organic polymer photovoltaics.

Metallic Nanoantennae and their Use in Organic-Polymer Photovoltaics

2011 ◽  
Vol 22 (1) ◽  
pp. 59-64 ◽  
Author(s):  
Eric Peterson ◽  
Patrick N. Sisco ◽  
Catherine J. Murphy ◽  
Richard D. Adams ◽  
David Carroll
Keyword(s):  
Organic Polymer ◽  
Polymer Photovoltaics

scholarly journals Computational screening of organic polymer dielectrics for novel accelerator technologies

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Ghanshyam Pilania ◽  
Eric Weis ◽  
Ethan M. Walker ◽  
Robert D. Gilbertson ◽  
Ross E. Muenchausen ◽  
...  
Keyword(s):  
Organic Polymer ◽  
Computational Screening ◽  
Polymer Dielectrics

How disorder controls the kinetics of triplet charge recombination in semiconducting organic polymer photovoltaics

2014 ◽  
Vol 16 (38) ◽  
pp. 20321-20328 ◽  
Author(s):  
Eric R. Bittner ◽  
Vladimir Lankevich ◽  
Simon Gélinas ◽  
Akshay Rao ◽  
David A. Ginger ◽  
...  
Keyword(s):  
Strong Coupling ◽  
Energy Levels ◽  
Theoretical Models ◽  
Charge Recombination ◽  
Inhomogeneous Broadening ◽  
Organic Polymer ◽  
Polymer Photovoltaics ◽  
Energetic Disorder ◽  
Kinetics Of ◽  
Triplet Excitons

Theoretical models of polymer–fullerene interfaces indicate that inhomogeneous broadening of fullerene energy levels introduces strong coupling between the interfacial3CT and nearby fullerene triplet excitons that can enhance the decay of these states in systems with higher degrees of energetic disorder.

Effect of Illumination on Organic Polymer Thin-Film Transistors

2003 ◽  
Vol 771 ◽  
Author(s):  
Michael C. Hamilton ◽  
Sandrine Martin ◽  
Jerzy Kanicki
Keyword(s):  
Thin Film ◽  
Thin Film Transistors ◽  
Drain Current ◽  
Charge Carriers ◽  
Electrical Performance ◽  
Organic Polymer ◽  
Light Illumination ◽  
Polymer Thin Film ◽  
Channel Region ◽  
White Light Illumination

AbstractWe have investigated the effects of white-light illumination on the electrical performance of organic polymer thin-film transistors (OP-TFTs). The OFF-state drain current is significantly increased, while the drain current in the strong accumulation regime is relatively unaffected. At the same time, the threshold voltage is decreased and the subthreshold slope is increased, while the field-effect mobility of the charge carriers is not affected. The observed effects are explained in terms of the photogeneration of free charge carriers in the channel region due to the absorbed photons.

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O2 Binding

2019 ◽  
Author(s):  
Andrew Rosen ◽  
M. Rasel Mian ◽  
Timur Islamoglu ◽  
Haoyuan Chen ◽  
Omar Farha ◽  
...  
Keyword(s):  
Density Functional ◽  
Metal Organic Frameworks ◽  
Redox Activity ◽  
Screening Methods ◽  
Bridging Ligands ◽  
Metal Centers ◽  
Computational Screening ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Metal−organic frameworks (MOFs) with coordinatively unsaturated metal sites are appealing as adsorbent materials due to their tunable functionality and ability to selectively bind small molecules. Through the use of computational screening methods based on periodic density functional theory, we investigate O<sub>2</sub> and N<sub>2</sub> adsorption at the coordinatively unsaturated metal sites of several MOF families. A variety of design handles are identified that can be used to modify the redox activity of the metal centers, including changing the functionalization of the linkers (replacing oxido donors with sulfido donors), anion exchange of bridging ligands (considering μ-Br<sup>-</sup>, μ-Cl<sup>-</sup>, μ-F<sup>-</sup>, μ-SH<sup>-</sup>, or μ-OH<sup>-</sup> groups), and altering the formal oxidation state of the metal. As a result, we show that it is possible to tune the O<sub>2</sub> affinity at the open metal sites of MOFs for applications involving the strong and/or selective binding of O<sub>2</sub>. In contrast with O<sub>2</sub> adsorption, N<sub>2</sub> adsorption at open metal sites is predicted to be relatively weak across the MOF dataset, with the exception of MOFs containing synthetically elusive V<sup>2+</sup> open metal sites. As one example from the screening study, we predict that exchanging the μ-Cl<sup>-</sup> ligands of M<sub>2</sub>Cl<sub>2</sub>(BBTA) (H<sub>2</sub>BBTA = 1<i>H</i>,5<i>H</i>-benzo(1,2-d:4,5-d′)bistriazole) with μ-OH<sup>-</sup> groups would significantly enhance the strength of O<sub>2</sub> adsorption at the open metal sites without a corresponding increase in the N<sub>2</sub> affinity. Experimental investigation of Co<sub>2</sub>Cl<sub>2</sub>(BBTA) and Co<sub>2</sub>(OH)<sub>2</sub>(BBTA) confirms that the former exhibits only weak physisorption, whereas the latter is capable of chemisorbing O<sub>2</sub> at room temperature. The chemisorption behavior is attributed to the greater electron-donating character of the μ-OH<sup>-</sup><sub> </sub>ligands and the presence of H-bonding interactions between the μ-OH<sup>-</sup> bridging ligands and the O<sub>2</sub> adsorbate.</p>

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

Fabrication of acylsemicarbazide-based porous organic polymer for selective enrichment of glycopeptides

2017 ◽  
Vol 35 (7) ◽  
pp. 688
Author(s):  
Hongwei WANG ◽  
Zhongshan LIU ◽  
Xiaojun PENG ◽  
Junjie OU ◽  
Mingliang YE
Keyword(s):  
Organic Polymer ◽  
Selective Enrichment ◽  
Porous Organic Polymer
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