scholarly journals Theoretical study on electronic and absorption characters of p-type D-A-π-A triaryamine sensitizer

2018 ◽  
Vol 96 (4) ◽  
pp. 425-429 ◽  
Author(s):  
Wen Yan ◽  
Zhi-Dan Sun ◽  
Xue-Hai Ju
Keyword(s):  
Energy Gap ◽  
Energy Levels ◽  
Hole Injection ◽  
Orbital Energy ◽  
Computational Techniques ◽  
Absorption Properties ◽  
Type D ◽  
Structural And Electronic Properties ◽  
Dye Regeneration ◽  
P Type

The structural and electronic properties of well-known 4,4′-(4-(5-(2,2-dicyanovinyl)thiophen-2-yl)phenylazanediyl)dibenzoic acid (O2) and its hypothetical dyes O3–O7 were investigated by computational techniques. The absorption properties were probed. By replacing the 2-methylidenepropanedinitrile acceptor with 1,3-diethyl-5-methylene-2-thioxo-dihydropyrimidine-4,6(1H,5H)-dione, the molecular orbital energy levels were well tuned. The modified dyes meet the basic requirements of both –ΔGinj and –ΔGreg being over 0.2 eV for an efficient hole injection and dye regeneration, respectively. All the designed p-type dyes O3–O7 have smaller energy gap and significant red shift in absorption spectra than that of the reference O2. Finally, our results suggested that O3–O7 have larger light-harvesting efficiencies (LHE) in the visible spectral regions of 400 nm to 700 nm than O2. Among all the dyes, O5 is expected to have an excellent performance as a p-type sensitized dye in solar cells due to its great LHE and sufficient hole injection efficiency.

DFT STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ENDOHEDRAL COMPLEXES OF GROUP V ATOMS WITH C60

2013 ◽  
Vol 27 (26) ◽  
pp. 1350152 ◽  
Author(s):  
AKSHU PAHUJA ◽  
SUNITA SRIVASTAVA
Keyword(s):  
Electronic Properties ◽  
Energy Gap ◽  
Central Atom ◽  
Energy Levels ◽  
Electronic Configuration ◽  
Group V ◽  
Foreign Atom ◽  
Endohedral Fullerenes ◽  
Endohedral Complexes ◽  
Structural And Electronic Properties

The structural and electronic properties of endohedral fullerenes formed by encapsulation of each of the group V elements inside the buckminsterfullerene cage have been investigated. The calculations reveal that all these species are thermodynamically stable, though the formation of Sb@C 60 and Bi@C 60 is slightly endothermic. The central atom preserves its electronic configuration and the quartet state. The energy gap and energy levels are perturbed by the inclusion of a foreign atom. The band gap of Sb@C 60 and Bi@C 60 is found to be significantly smaller than pristine C 60, suggesting the reactivity of these complexes.

Synthesis of a new W-type of functional polymer for improving intermolecular charge transfer processes at donor/acceptor interfaces

2019 ◽  
Vol 31 (5) ◽  
pp. 521-527 ◽  
Author(s):  
Yun-Fan Zhang ◽  
Fawen Wu
Keyword(s):  
Charge Transfer ◽  
Energy Gap ◽  
Energy Levels ◽  
Coupling Reaction ◽  
Photocurrent Density ◽  
Orbital Energy ◽  
Functional Polymer ◽  
Suzuki Coupling Reaction ◽  
Donor Acceptor ◽  
Lowest Unoccupied Molecular Orbital

Optimizing charge transfer (CT) processes at donor/acceptor interfaces is an important subject to improving photocurrent density. Geometries of functional polymers play important roles in design of new types of polymers, which were used as electron donor to improve effective separation of electron-hole pairs at donor/acceptor interfaces. In this article, a novel W-type of polymer, poly(1-[4-(9-(2-ethylhexyl)carbazole-3-yl)]phenylazo-2-phenylazoacenaphthylene), was synthesized by a Suzuki coupling reaction for improving interaction between polymers and electron acceptors to enhance intermolecular CT. Geometry of combination of the polymer and C60 shows that main-chain of the polymer could sufficiently touch C60 derivatives. The polymer exhibited a broadband light absorption at the wavelength range from 250 to 650 nm. Ultraviolet–visible spectra and cyclic voltammetry curve suggest that the highest occupied, lowest unoccupied molecular orbital energy levels, and energy gap values are −5.09, −3.18 and 1.91 eV. Fluorescence quenching experiments shows that 99.9% of emission fluorescence of the polymer was quenched by added C60. Therefore, excited electrons at the polymer would be completely transferred to C60 molecules. This article suggests a new W-type functional polymer for improving intermolecular CT processes at donor/acceptor interfaces.

INVESTIGATION OF DYE-REGENERATION KINETICS AT DYE-SENSITIZED p-TYPE CuCrO2 FILM/ELECTROLYTES INTERFACE WITH SCANNING ELECTROCHEMICAL MICROSCOPY

NANO ◽  
2014 ◽  
Vol 09 (05) ◽  
pp. 1440008 ◽  
Author(s):  
GETACHEW ALEMU ◽  
BINGYAN ZHANG ◽  
JUNPENG LI ◽  
XIAOBAO XU ◽  
JIN CUI ◽  
...  
Keyword(s):  
Dye Sensitized Solar Cells ◽  
Scanning Electrochemical Microscopy ◽  
Hole Injection ◽  
Kinetic Rate Constant ◽  
Dye Sensitized ◽  
Mesoporous Film ◽  
Dye Regeneration ◽  
P Type ◽  
Kinetics Of ◽  
Electrochemical Microscopy

The power conversion efficiency of p-type dye-sensitized solar cells (DSSC) is determined by the kinetics of hole injection and dye-regeneration reaction at the dye/electrolyte interface. In this work, the photochemical regeneration kinetics of dye adsorbed on CuCrO 2 mesoporous film was investigated by using scanning electrochemical microscopy with feedback mode. Organic P1 and C343 sensitizers in combination with iodide-based and thiolate-based electrolytes were selected to understand the effect of sensitizers and redox shuttles on dye-regeneration process. A fast regeneration kinetic rate constant was confirmed in thiolate-based sample compared with iodide-based electrolyte, indicating that the organic redox shuttle was an efficient mediator to optimize the performance of p-type DSSC.

Effective performance improvement of organic thin film transistors with multi-layer modifications

2020 ◽  
Vol 91 (3) ◽  
pp. 30201
Author(s):  
Hang Yu ◽  
Jianlin Zhou ◽  
Yuanyuan Hao ◽  
Yao Ni
Keyword(s):  
Thin Film ◽  
Thin Film Transistors ◽  
Performance Enhancement ◽  
Organic Thin Film Transistors ◽  
Electrical Performance ◽  
Hole Injection ◽  
Organic Thin Film ◽  
Effective Performance ◽  
Significant Performance ◽  
P Type

Organic thin film transistors (OTFTs) based on dioctylbenzothienobenzothiophene (C8BTBT) and copper (Cu) electrodes were fabricated. For improving the electrical performance of the original devices, the different modifications were attempted to insert in three different positions including semiconductor/electrode interface, semiconductor bulk inside and semiconductor/insulator interface. In detail, 4,4′,4′′-tris[3-methylpheny(phenyl)amino] triphenylamine (m-MTDATA) was applied between C8BTBTand Cu electrodes as hole injection layer (HIL). Moreover, the fluorinated copper phthalo-cyanine (F16CuPc) was inserted in C8BTBT/SiO2 interface to form F16CuPc/C8BTBT heterojunction or C8BTBT bulk to form C8BTBT/F16CuPc/C8BTBT sandwich configuration. Our experiment shows that, the sandwich structured OTFTs have a significant performance enhancement when appropriate thickness modification is chosen, comparing with original C8BTBT devices. Then, even the low work function metal Cu was applied, a normal p-type operate-mode C8BTBT-OTFT with mobility as high as 2.56 cm2/Vs has been fabricated.

Spectroscopic investigations and DFT studies of synthesized 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate a novel conjugate of gallic acid

2020 ◽  
Vol 17 ◽  
Author(s):  
Sangeeta Srivastava ◽  
Nadeem Ahmad Ansari ◽  
Sadaf Aleem
Keyword(s):  
Gallic Acid ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Major Constituent ◽  
Orbital Energy ◽  
Reactivity Descriptors ◽  
Homo And Lumo ◽  
Electrophilic Reactivity ◽  
Global And Local

: Gallic acid is abundantly found in amla (Phyllanthus emblica), a deciduous of the family phyllanthaceae. Gallic acid, the major constituent of the plant was methylated to 3,4,5 trimethoxy gallic acid, which then underwent steglich esterification first with paracetamol and then with 4-hydroxy acetophenone to yield 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate “respectively”. 1H NMR, 13C NMR, UV, FT-IR and mass spectroscopy were used to characterize the synthesized compounds. Density functional theory (B3YLP) using 6-31G (d,p) basis set have been used for quantum chemical calculations. AIM (Atom in molecule) approach depicted weak molecular interactions within the molecules whereas the reactive site and reactivity within the molecule were examined by global and local reactivity descriptors. The HOMO and LUMO energies and frontier orbital energy gap were calculated by time dependant DFT approach using IEFPCM model. Small value for HOMO–LUMO energy gap indicated that easier charge transfer occurs within compound 4. The nucleophilic and electrophilic reactivity were determined by MEP (molecular electrostatic potential) experiment. Polarizability, dipole moment, and first hyperpolarizability values were calculated to depict the NLO (nonlinear optical) property of both the synthesized compounds. The antimicrobial activity was also carried out and broad spectrum antibacterial activity against several strains of bacteria and certain unicellular fungi were exhibited by synthesized compound 3.

scholarly journals Optimization of Sb2S3 Nanocrystal Concentrations in P3HT: PCBM Layers to Improve the Performance of Polymer Solar Cells

Polymers ◽  
2021 ◽  
Vol 13 (13) ◽  
pp. 2152
Author(s):  
E. M. Mkawi ◽  
Y. Al-Hadeethi ◽  
R. S. Bazuhair ◽  
A. S. Yousef ◽  
E. Shalaan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Doping Concentration ◽  
Polymer Solar Cells ◽  
Energy Levels ◽  
Acid Methyl Ester ◽  
Visible Absorption ◽  
Block Polymer ◽  
Coating Method ◽  
Electronic Parameters ◽  
P Type

In this study, polymer solar cells were synthesized by adding Sb2S3 nanocrystals (NCs) to thin blended films with polymer poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C61-butyric-acid-methyl-ester (PCBM) as the p-type material prepared via the spin-coating method. The purpose of this study is to investigate the dependence of polymer solar cells’ performance on the concentration of Sb2S3 nanocrystals. The effect of the Sb2S3 nanocrystal concentrations (0.01, 0.02, 0.03, and 0.04 mg/mL) in the polymer’s active layer was determined using different characterization techniques. X-ray diffraction (XRD) displayed doped ratio dependences of P3HT crystallite orientations of P3HT crystallites inside a block polymer film. Introducing Sb2S3 NCs increased the light harvesting and regulated the energy levels, improving the electronic parameters. Considerable photoluminescence quenching was observed due to additional excited electron pathways through the Sb2S3 NCs. A UV–visible absorption spectra measurement showed the relationship between the optoelectronic properties and improved surface morphology, and this enhancement was detected by a red shift in the absorption spectrum. The absorber layer’s doping concentration played a definitive role in improving the device’s performance. Using a 0.04 mg/mL doping concentration, a solar cell device with a glass /ITO/PEDOT:PSS/P3HT-PCBM: Sb2S3:NC/MoO3/Ag structure achieved a maximum power conversion efficiency of 2.72%. These Sb2S3 NCs obtained by solvothermal fabrication blended with a P3HT: PCBM polymer, would pave the way for a more effective design of organic photovoltaic devices.

scholarly journals A New Piano-Stool Ruthenium(II) P-Cymene-Based Complex: Crystallographic, Hirshfeld Surface, DFT, and Luminescent Studies

Crystals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 13
Author(s):  
Mohd. Muddassir ◽  
Abdullah Alarifi ◽  
Mohd. Afzal
Keyword(s):  
Density Functional ◽  
Weak Interactions ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Binding Energies ◽  
Orbital Energy ◽  
Aminosalicylic Acid ◽  
Full Characterization

A new complex (Ru(η6-p-cymene)(5-ASA)Cl2) (1) where 5-ASA is 5-aminosalicylic acid has been prepared by reacting the ruthenium arene precursors ((η6-arene)Ru(μ-Cl)Cl)2, with the 5-ASA ligands in a 1:1 ratio. Full characterization of complex 1 was accomplished by elemental analysis, IR, and TGA following the structure obtained from a single-crystal X-ray pattern. The structural analysis revealed that complex 1 shows a “piano-stool” geometry with Ru-C (2.160(5)- 2.208(5)Å), Ru-N (2.159(4) Å) distances, which is similar to equivalents sister complex. Density functional theory (DFT) was used to calculate the significant molecular orbital energy levels, binding energies, bond angles, bond lengths, and spectral data (FTIR, NMR, and UV–VIS) of complex 1, consistent with the experimental results. The IR and UV–VIS spectra of complex 1 were computed using all of the methods and choose the most appropriate way to discuss. Hirshfeld surface analysis was also executed to understand the role of weak interactions such as H⋯H, C⋯H, C-H⋯π, and vdW interactions, which play a significant role in the crystal environment’s stability. Moreover, the luminescence results at room temperature show that complex 1 gives a more intense emission band positioned at 465 nm upon excitation at 330 nm makes it a suitable candidate for the building of photoluminescent material.

scholarly journals Large Area Emission in p-Type Polymer-Based Light-Emitting Field-Effect Transistors by Incorporating Charge Injection Interlayers

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 901
Author(s):  
Gizem Acar ◽  
Muhammad Javaid Iqbal ◽  
Mujeeb Ullah Chaudhry
Keyword(s):  
Field Effect ◽  
Field Effect Transistors ◽  
Charge Injection ◽  
Limiting Factors ◽  
Hole Injection ◽  
Large Area ◽  
Device Structure ◽  
Light Emitting ◽  
Emission Area ◽  
P Type

Organic light-emitting field-effect transistors (LEFETs) provide the possibility of simplifying the display pixilation design as they integrate the drive-transistor and the light emission in a single architecture. However, in p-type LEFETs, simultaneously achieving higher external quantum efficiency (EQE) at higher brightness, larger and stable emission area, and high switching speed are the limiting factors for to realise their applications. Herein, we present a p-type polymer heterostructure-based LEFET architecture with electron and hole injection interlayers to improve the charge injection into the light-emitting layer, which leads to better recombination. This device structure provides access to hole mobility of ~2.1 cm2 V−1 s−1 and EQE of 1.6% at a luminance of 2600 cd m−2. Most importantly, we observed a large area emission under the entire drain electrode, which was spatially stable (emission area is not dependent on the gate voltage and current density). These results show an important advancement in polymer-based LEFET technology toward realizing new digital display applications.

scholarly journals Dynamic upconversion multicolour editing enabled by molecule-assisted opto-electrochemical modulation

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yiming Wu ◽  
Jiahui Xu ◽  
Xian Qin ◽  
Jun Xu ◽  
Xiaogang Liu
Keyword(s):  
Optical Pumping ◽  
Logic Gate ◽  
Energy Levels ◽  
Upconversion Emission ◽  
Orbital Energy ◽  
Optical Signals ◽  
Precise Control ◽  
Technological Developments ◽  
Low Threshold ◽  
Anti Stokes

AbstractControlling nonlinear optical signals electrically offers many opportunities for technological developments. Lanthanide-activated nanoparticles have recently emerged as leading platforms for nonlinear upconversion of infra-red excitation within nanometric volumes. However, manipulation of upconversion emission is restricted to varying percentages of component materials, nanocrystal structure, and optical pumping conditions. Here, we report temporal modulation of anti-Stokes luminescence by coupling upconversion nanoparticles with an electrochemically responsive molecule. By electrically tailoring orbital energy levels of the molecules anchored on nanoparticle surfaces, we demonstrate reversible control of molecular absorption, resulting in dynamic colour editing of anti-Stokes luminescence at single-particle resolution. Moreover, we show that a programmable logic gate array based on opto-electrochemical modulation can be constructed to convert information-encrypted electrical signals into visible patterns with millisecond photonic readout. These findings offer insights into precise control of anti-Stokes luminescence, while enabling a host of applications from low-threshold infrared logic switches to multichannel, high-fidelity photonic circuits.

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