Rational design of diketopyrrolopyrrole-based oligomers for high performance small molecular photovoltaic materials via an extended framework and multiple fluorine substitution

2015 ◽  
Vol 3 (21) ◽  
pp. 11575-11586 ◽  
Author(s):  
Qing-Ru Yin ◽  
Jing-Sheng Miao ◽  
Zhuo Wu ◽  
Zheng-Feng Chang ◽  
Jin-Liang Wang ◽  
...  
Keyword(s):  
High Performance ◽  
Rational Design ◽  
Design Strategy ◽  
Fluorine Substitution ◽  
Photovoltaic Materials

The high PCE of DPPBIT4F proved that introduction of four fluorine atoms on extended molecules is a valid design strategy for high PCE of OSCs.

scholarly journals Influence of the location of electron donating 3,4-ethylenedioxythiophene (EDOT) moiety in the A-π-D-π-A type conjugated molecules on the optoelectronic properties and photovoltaic performances

2021 ◽  
Author(s):  
Lilei Wang ◽  
Ying Zhang ◽  
Xiang Guan ◽  
Wei Gao ◽  
Yi LIN ◽  
...  
Keyword(s):  
High Performance ◽  
Rational Design ◽  
Conjugated Molecules ◽  
Terminal Electron Acceptor ◽  
Photovoltaic Materials ◽  
Higher Power ◽  
Calculation Results ◽  
And Performance ◽  
New Compounds ◽  
The Relationship

A-π-D-π-A type conjugated small molecule plays an indispensable role in organic photovoltaics. Understanding the relationship between the molecular structure and performance is a fundamental question for further rational design of high performance organic materials. To red-shift the absorption spectrum of benzo[1,2-b:4,5-b']dithiophene (BDT) based A-π-D-π-A type compounds, electron donating 3,4-ethylenedioxythiophene (EDOT) moiety was introduced into the π-conjugation bridge unit. Two new compounds that having EDOT next to the central BDT core (COOP-2HT-EDOT-BDT) or next to the terminal electron acceptor unit (COOP-EDOT-2HT-BDT) were synthesized and characterized. The compound COOP-2HT-EDOT-BDT showed higher molar extinction coefficient (εabsmax = 1.06 × 105 L mol-1 cm-1), lower optical band gap (Eg = 1.56 eV) and high HOMO energy level (EHOMO = -5.08 eV) than COOP-EDOT-2HT-BDT (εabsmax = 0.96 × 105 L mol-1 cm-1, Eg = 1.71 eV, EHOMO = -5.26 eV), which is attributed to the intensive interaction between the EDOT unit and the HOMO orbital, as confirmed by the theoretical calculation results. However, higher power conversion efficiency of 3.58% was achieved for the COOP-EDOT-2HT-BDT:PC61BM based solar cells, demonstrating that the electron donating EDOT unit adjacent to the electron-withdrawing end-capped group (COOP) is a better way to achieve high performance photovoltaic materials.

scholarly journals High-performance pan-tactic polythioesters with intrinsic crystallinity and chemical recyclability

2020 ◽  
Vol 6 (34) ◽  
pp. eabc0495
Author(s):  
Changxia Shi ◽  
Michael L. McGraw ◽  
Zi-Chen Li ◽  
Luigi Cavallo ◽  
Laura Falivene ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Mechanical Strength ◽  
High Performance ◽  
Rational Design ◽  
Design Strategy ◽  
High Thermal Stability ◽  
High Chemical ◽  
High Mechanical Strength ◽  
Performance Properties ◽  
Trade Offs

Three types of seemingly unyielding trade-offs have continued to challenge the rational design for circular polymers with both high chemical recyclability and high-performance properties: depolymerizability/performance, crystallinity/ductility, and stereo-disorder/crystallinity. Here, we introduce a monomer design strategy based on a bridged bicyclic thiolactone that produces stereo-disordered to perfectly stereo-ordered polythiolactones, all exhibiting high crystallinity and full chemical recyclability. These polythioesters defy aforementioned trade-offs by having an unusual set of desired properties, including intrinsic tacticity-independent crystallinity and chemical recyclability, tunable tacticities from stereo-disorder to perfect stereoregularity, as well as combined high-performance properties such as high thermal stability and crystallinity, and high mechanical strength, ductility, and toughness.

A Recommender System for Inverse Design of Polycarbonates and Polyesters

2020 ◽  
Author(s):  
Nathaniel Park ◽  
Dmitry Yu. Zubarev ◽  
James L. Hedrick ◽  
Vivien Kiyek ◽  
Christiaan Corbet ◽  
...  
Keyword(s):  
Ring Opening ◽  
High Performance ◽  
Recommendation System ◽  
Polymeric Materials ◽  
Monomer Conversion ◽  
Design Strategy ◽  
Ring Opening Polymerization ◽  
Inverse Design ◽  
False Negatives ◽  
Accelerate Development

The convergence of artificial intelligence and machine learning with material science holds significant promise to rapidly accelerate development timelines of new high-performance polymeric materials. Within this context, we report an inverse design strategy for polycarbonate and polyester discovery based on a recommendation system that proposes polymerization experiments that are likely to produce materials with targeted properties. Following recommendations of the system driven by the historical ring-opening polymerization results, we carried out experiments targeting specific ranges of monomer conversion and dispersity of the polymers obtained from cyclic lactones and carbonates. The results of the experiments were in close agreement with the recommendation targets with few false negatives or positives obtained for each class.<br>

scholarly journals Engineering the biomimetic cofactors of NMNH for cytochrome P450 BM3 based on binding conformation refinement

RSC Advances ◽  
2021 ◽  
Vol 11 (20) ◽  
pp. 12036-12042
Author(s):  
Yao Liu ◽  
Yalong Cong ◽  
Chuanxi Zhang ◽  
Bohuan Fang ◽  
Yue Pan ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Rational Design ◽  
Design Strategy ◽  
Efficient Utilization ◽  
P450 Bm3 ◽  
Binding Conformation ◽  
Cytochrome P450 Bm3

A rational design strategy was proposed to improve the efficient utilization of alternative biomimetic cofactor by P450 BM3 enzyme.

Rational Design of a High Performance and Robust Solar Evaporator via 3D‐Printing Technology

2021 ◽  
pp. 2102649
Author(s):  
Sourav Chaule ◽  
Jongha Hwang ◽  
Seong‐Ji Ha ◽  
Jihun Kang ◽  
Jong‐Chul Yoon ◽  
...  
Keyword(s):  
3D Printing ◽  
High Performance ◽  
Rational Design ◽  
Printing Technology ◽  
3D Printing Technology

Design strategy of ultrasmall Gd2O3 nanoparticles for T1 MRI with high performance

2021 ◽  
Author(s):  
Jianfeng Yang ◽  
Pengyuan Shan ◽  
Qingling Zhao ◽  
Shuquan Zhang ◽  
Lanlan Li ◽  
...  
Keyword(s):  
Magnetic Resonance Imaging ◽  
Magnetic Resonance ◽  
High Performance ◽  
Design Strategy ◽  
Resonance Imaging ◽  
Relative Time ◽  
Time Parameters ◽  
Gd2o3 Nanoparticles

It is still a big challenge for designing Gd3+ based nanoparticles (NPs) for T1 MRI (Magnetic Resonance Imaging) with high performance and clarifying the effects of relative time parameters for...

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

Rational design of hydrogen and nitrogen co-doped ZnO for high performance thin-film transistors

2021 ◽  
Vol 118 (12) ◽  
pp. 123504
Author(s):  
Ablat Abliz ◽  
Xiongxiong Xue ◽  
Xingqiang Liu ◽  
Guoli Li ◽  
Liming Tang
Keyword(s):  
Thin Film ◽  
Thin Film Transistors ◽  
High Performance ◽  
Rational Design ◽  
Doped Zno ◽  
Co Doped
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