Organic Photovoltaic Materials

In the present work, new π-conjugated compounds based on bithiophene have been studied by quantum chemistry using DFT (Density Functional Theory) at B3LYP/6-31G(d,p) level to examine the structural and electronic properties. The absorption spectra were simulated by TD-DFT (Time Dependent Density Functional Theory) at the same level.The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels of these compounds were calculated and compared to LUMO of fullerenes C60. Electronic, optical and photovoltaic properties have been reported in order to predict the BHJ solar cell device efficiency for studied compounds.

Laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) with an ArF 193-nm excimer laser was used to determine the Mn content of polystyrene beads (diameter ca. 400 µm) obtained by radical cross-linking suspension copolymerization of chiral, dendritically styryl-substituted salens with styrene and loading with Mn(OAc) 2 /LiCl to give polymer-bound Mn-Salen complexes (p-1• and p-2 • Mn(Cl)). The beads were used to catalyze the enantioselective epoxidation of styrene to the corresponding epoxide. The spatial distribution of Mn (and Li) in freshly prepared, in multiply used (up to 20 times), or in "reloaded" beads was measured by drilling with laser craters (ablation) of ca. 40 µm into whole beads or into beads cut in half and analyzing the vaporized and ionized material in a plasma (detection limits down to 10 µg/g and depth resolution down to 0.3 µm/pulse). The following results were obtained: (i) the Mn content is evenly distributed within the freshly prepared and loaded beads; (ii) the high-performance polymer (p-2 • Mn(Cl)) leaches Mn down to a constant value of ca. 25% of the original content after 15 sequential uses; (iii) the low-performance polymer (p-1 • Mn(Cl), a hydroquinone derivative) loses almost all Mn after six runs; (iv) reloading of beads with Mn causes increased Mn content only on the outer layers of the particle; (v) leaching occurs by loss of Mn, increasing from the surface to the center of the beads. It was demonstrated for the first time that LA-ICP-MS is well suited to assessing element distribution inside individual beads containing catalytically active transition metal sites and to detecting spatial changes upon multiple use.

); Ph-(5) and Me-( )) were obtained from the reaction of triphenylbismuth with hydrogen peroxide and excess carboxylic acid in wet 2-propanol. The synthesis avoids the use of halogens as oxidants and the products crystallize directly from the solution as pure compounds. They crystallize from solution without further need of purification. The structures of 1 -5 were confirmed by single crystal X-ray diffraction. Compounds 2 and 5 exhibit a different polymorph than that previously reported in the literature. While all of the Bi(V) compounds adopt a trans-axial trigonal-bipyramidal configuration with the carboxylates in the axial positions, there is considerable variation in the coordination of the carboxylate that ranges from simple monohapto to the mixture of monoand bidentate chelating bonding modes.

The development of high-strength solidification process optimization research is of great significance for the resource utilization of oily and salty drilling waste, in response to the tight oil and gas drilling waste treatment needs. The orthogonal test method is used to optimize the high-strength curing formula with compressive strength as the evaluation index. Analyzing the hydration products and microstructure of the solidified material by XRD and SEM and analyzing the formation mechanism of the strength of solidified drilling waste. According to the orthogonal test, the best curing system formula is "100g waste+0.4g modifier+5gH 2 O+19gMgCl 2 + 21g fly ash+28gMgO". The best compressive strength is 39.65MPa at 28d and the treatment rate is 69.78%. The increase of NaCl, quartz, molding pressure and barite content can help increase the strength of the cured product, and the increase of the content of clay minerals and soaking will cause the destruction of the strength of the cured product. The high strength of the curing system is due to the formation of a hydration product 5Mg (OH) 2 •MgCl 2 •8H 2 O mechanical interlocking structure in the composite curing system. The research results show that the high-strength solidification technology of tight oil and gas drilling waste can effectively promote the future development of drilling waste environmental protection technology.

The research looked into the performance of an organic photovoltaic (OPV) with an inverse structure and laminated silver electrodes. The goal was to investigate the properties of the PCMB:P3HT blend used in the active layer and how they relate to device performance. The findings from UV-Visible absorption spectroscopy, which examined the optical properties of the PCMB: P3HT blend, were presented in the results. The blend had high absorption between 584.55 and 623.33 nm and low absorption in the red and near-infrared regions of the spectrum. The transmittance spectra revealed low transmittance, especially between 400 and 635 nm. The absorption and extinction coefficients of the blended material were calculated and analysed. The absorption coefficient increased between 400 and 635 nm, while the extinction coefficient peaked at 617.81 nm. The optical energy bandgap of the blend was determined to be 1.94 eV. The photovoltaic characteristics of the solar cell were assessed using I-V and P-V measurements. The key parameters obtained were open-circuit voltage, short-circuit current, voltage at maximum power point, and current at maximum power point. The fill factor and efficiency of the solar cell were calculated to be approximately 0.6462 and 0.6989%, respectively. The research helps to better understand the performance characteristics of inverse structure OPVs with laminated silver electrodes. Further investigation and optimization of the device structure and materials may improve the fill factor and efficiency, thereby improving the performance and adoption of organic photovoltaics in renewable energy applications.

Solid phase polymericanalogue of benzyltriethylammoniwndichloroiodateand dibromoiodate reagentshave been prepared and used as recyclablereagents for synthetictransformationson some organic substrates.The developmentof these reagentsinvolvepolymer analogousconversionsstarting from crosslinkedpolystyreneresin. The polymericpolyhalideshave been used for the addition reactions of olefinsunder mild conditions.These reagents are found to undergo addition according to Markownikoff'srule in good yields.The spent dichloroiodateand dibromoiodate reagents•after the syntheticreactionsare easilyremovedby filtrationand canbe recycledand reutilized.

Solid phase polymericanalogue of benzyltriethylammoniwndichloroiodateand dibromoiodate reagentshave been prepared and used as recyclablereagents for synthetictransformationson some organic substrates.The developmentof these reagentsinvolvepolymer analogousconversionsstarting from crosslinkedpolystyreneresin. The polymericpolyhalideshave been used for the addition reactions of olefinsunder mild conditions.These reagents are found to undergo addition according to Markownikoff'srule in good yields.The spent dichloroiodateand dibromoiodate reagents•after the syntheticreactionsare easilyremovedby filtrationand canbe recycledand reutilized.

This compilation of work includes four aspects: (1) an academic review on the significance and implementation of Quality by Design (QbD), ( ) mechanistic studies on the palladium-catalyzed synthesis of diarylmethanes, (3) the optimization of microwave-assisted click reactions and Suzuki couplings for use in an undergraduate organic chemistry laboratory manual, and (4) monitoring the progress of organic transformations using Raman spectroscopy.

Two-dimensional transition-metal coordination polymers ∞ 2 [MCl 2 (bpy)] (M ) Fe, Co, Ni; Co/Ni, bpy ) 4, 4′bipyridine) have been synthesized in superheated water solutions. The hydrothermal routes resulted in four compounds ∞ 2 [FeCl 2 (bpy)](I), ∞ 2 [CoCl 2 (bpy)](II), ∞ 2 [NiCl 2 (bpy)](III), and ∞ 2 [(Co/Ni)Cl 2 (bpy)](IV). Compounds I-IV are isostructural and belong to orthorhombic crystal system, space group Cmmm (No. 65). Crystal data for The structure is a noninterpenetrating two-dimensional network containing transition-metal centers octahedrally coordinated by four bridging chlorine and two bpy ligands at trans positions. The adjacent bpy ligands within a single layer are parallel to each other at a distance of 3.6 Å. Spontaneous antiferromagnetic ordering was found in all compounds from the magnetic susceptibility χ(T) measurements under low fields. The transition temperatures are 10.0, 5.0, 8.5, and 7.5 K, for I, II, III, and IV, respectively. The µ eff values yielded from fitting the high temperature χ(T) indicate the high spin states of metal ions. In addition, a metamagnetic transition was observed in the field-dependent magnetization measurement for all four compounds. The magnetic properties observed in this system are attributed to the ferromagnetic intrachain M-M exchange interaction through the Cl 2 bridges along the c axis and the antiferromagnetic interchain interaction between the M ions. TGA studies indicate that all four compounds are thermally stable with an on-set temperature of weight loss greater than 400 °C.

We explored the application of imaging time-of-¯ight secondary ion mass spectrometry (TOF-SIMS) to the high-throughput analysis needed for combinatorial chemistry research. Prototypical examples include the characterization of polymer resins, which are chemically modi®ed as part of a combinatorial library synthesis. We studied sample conditioning for various polymer matrices, linker systems, and analytes attached to the linkers and found that the hydrophilicity of the supporting substrates play a very important role in con®ning the signals to a localized area. We also developed protocols for the high-throughput purpose that use specially designed substrates to hold a large number of resins (as many as 10,000), which avoids cross-contamination among components. Using this approach, we are able to perform chemical assays on polymer resins at a rate of about 1±10 s À1. This analysis has equivalent chemical speci®city and sensitivity to but a speed at least an order of magnitude faster than that of ESI± MS or LC±MS.

Crosslinked polymer-supported analogues of t-butyl hypochlorite and t-butyl hypobromite were prepared and developed as a new class of recyclable solid-phase oxidizing and halogenating reagents. The preparation of these new reagents involved a three-step polymer-analogous reaction starting from styrene-divinylbenzene crosslinked polymer. A ketone functional group was introduced into the copolystyrene-2 ~ divinylbenzene resin beads by a Friedel-Crafts reaction with bromoacetone. This functional group was then converted to a tertiary alcoholic function on the polymer support by a Grignard reaction with methylmagnesium iodide. The treatment of this tertiary alcohol resin with sodium hypochlorite or sodium hypobromite yielded the polymeric t-butyl hypoehlorite or hypobromite. These hypohalites were estimated iodometrically. These reagents were found to oxidize primary and secondary alcohols to the corresponding carbonyl compounds in high yields. They were also found to be suitable for halogenation of carbonyl compounds and amides. The spent polymeric reagent after the oxidation or halogenation step can be easily removed by filtration and can be regenerated many times by treating with the sodium hypohalite without any loss of capacity.

Results of \textit{$\chi $}($T)$, $M(H)$, and heat capacity $C(T)$ measurements on two Ni dimer based porous materials Ni$_{2}$(BODC)$_{2}$(TED) and Ni$_{2}$(BDC)$_{2}$(TED) are reported. These materials form a tetragonal crystal structure of space group P4/ncc with ...

Synthesis of fluorene-based conjugated polyelectrolytes was achieved via Suzuki polycondensation in water and completely open to air. The polyelectrolytes were conveniently purified by dialysis and analysis of the materials showed properties expected for fluorene-based conjugated polyelectrolytes. The materials were then employed in solar cell devices as an interlayer in conjunction with ZnO. The double interlayer led to enhanced power conversion efficiency of 10.75% and 15.1% for polymer and perovskite solar cells respectively.

Solution-processed organic photovoltaic cells (OPVs) hold great promise to enable roll-to-roll printing of environmentally friendly, mechanically flexible and cost-effective photovoltaic devices. Nevertheless, many high-performing systems show best power conversion efficiencies (PCEs) with a thin active layer (thickness is ~100 nm) that is difficult to translate to roll-to-roll processing with high reproducibility. Here we report a new molecular donor, benzodithiophene terthiophene rhodanine (BTR), which exhibits good processability, nematic liquid crystalline behaviour and excellent optoelectronic properties. A maximum PCE of 9.3% is achieved under AM 1.5G solar irradiation, with fill factor reaching 77%, rarely achieved in solution-processed OPVs. Particularly promising is the fact that BTR-based devices with active layer thicknesses up to 400 nm can still afford high fill factor of ~70% and high PCE of ~8%. Together, the results suggest, with better device architectures for longe...

Synthesis of fluorene-based conjugated polyelectrolytes was achieved via Suzuki polycondensation in water and completely open to air. The polyelectrolytes were conveniently purified by dialysis and analysis of the materials showed properties expected for fluorene-based conjugated polyelectrolytes. The materials were then employed in solar cell devices as an interlayer in conjunction with ZnO. The double interlayer led to enhanced power conversion efficiency of 10.75 % and 15.1 % for polymer and perovskite solar cells, respectively.

Four new conjugated polymers alternating benzothiadiazole units and thiophene moieties functionalized with ionic phosphonium or sulfonic acid salts in the side chains were synthesized by a postfunctionalization approach of polymeric precursors. The introduction of ionic groups makes the conjugated polymers soluble in water and/or polar solvents, allowing for the fabrication of bulk heterojunction (BHJ) solar cells using environmentally friendly conditions. All polymers were fully characterized by spectroscopic, thermal, electrochemical, X-ray diffraction, scanning electron, and atomic force techniques. BHJ solar cells were obtained from halogen-free solvents (i.e., ethanol and/or anisole) by blending the synthesized ionic push–pull polymers with a serinol-fullerene derivative or an ionic homopolymer acting as electron-acceptor (EA) or electron-donor (ED) counterparts, respectively. The device with the highest optical density and the smoothest surface of the active layer was the best...

Solar sel atau sel fotovoltaik merupakan salah satu sumber energi terbarukan potensial yang dapat menggantikan sumber bahan bakar konvensial. Hal ini mendorong banyak peneliti melakukan topik peneltian dibidang sel fotovoltaik, salah satunya yaitu sel fotovoltaik organik dan mempublikasikannya dalam jurnal. Penelitian ini bertujuan untuk menganalisa topik penelitian dibidang sel fotovoltaik organik dengan menggunakan pendekatan metode bibliometrik. Aplikasi manajemen referensi Publish or Perish digunakan untuk mengumpulkan artikel penelitian yang terindeks Google Scholar yang berhubungan dengan topik tersebut berdasarkan kriteria judul, abstrak dan kata kunci. Jumlah artikel yang diperoleh dalam rentang tahun 2017 hingga tahun 2022 yaitu sebanyak 1.000 artikel. Dari data yang diperoleh menunjukkan tren penurunan jumlah artikel tentang sel fotovoltaik organik dari tahun 2017-2022, hal ini kemungkinan diakibatkan oleh efek pandemi Covid-19 yang melanda dunia dari tahun 2020 hingga 2022. Hasil analisa bibiliometrik dengan aplikasi VOSviewer menghasilkan data analisis dan statistik yang sesuai dengan bidang sel fotovoltaik organik yang ditampilkan dalam visualisasi network, visualisasi overlay, dan visualisasi density. Hasil dari penelitian ini diharapkan menjadi referensi bagi penelitian di masa mendatang agar dapat mengembangkan topik penelitian dibidang sel fotovoltaik organik yang ada sebelumnya.

The study focuses on enhancing the surface potential energy of Indium Tin Oxide (ITO) thin films through modification with [4-iodophenyl]-silanetriol.
This modification results in improved surface morphology and an increase in surface potential energy by approximately 100 meV, aiding better charge tunneling.
Techniques such as Kelvin Probe Microscopy, Scanning Tunneling Microscopy, and X-ray Photoelectron Spectroscopy were used for analysis.
The research provides valuable insights for the development of superior surface structures in organic electronic devices.
It elaborates on the creation and mechanism of improved surface structures on ITO surfaces through organic semiconductor material modification.

A family of porphyrins and benzoporphyrins bearing phenyl, thiophenyl, or bithiophenyl groups at their meso‐positions are synthesized and systematically investigated for their potential use in bulk heterojunction solar cells (BHJ‐SCs). Comparative studies of these compounds show that the introduction of the thiophenyl and bithiophenyl groups, and the extension of the porphyrin π‐conjugated system significantly affect both photophysical and electrochemical properties. Binary conventional and ternary converted BHJ‐SCs based on these compounds are fabricated and studied. Results show that remarkable enhancement of the device efficiency is achieved by using the thiophene‐containing benzoporphyrin derivatives as additives for a poly(3‐hexylthiophene) (P3HT):phenyl‐C61‐butyric acid methyl ester blend in the inverted BHJ‐SCs. The optimum BHJ‐SC exhibits a maximum energy conversion efficiency of 4.3%, corresponding to 19% enhancement of the conversion efficiency as compared with the benchma...

Polystyrene-polyoxetane composite resins were prepared via two-stage polymerizations using p-substituted styrenes CH2 =CHC6 HcO(CH 2).Br (7a or 7b), where n=4 or 6, and an isomeric mixture of m-and p-[3-(3-methyl-3-oxetanyl)-2-oxapropyl]styrenes (5) as a cross-linking agent. The terminal bromide linked to a styryl ring at the para position through an 1-oxapentamethylene spacer of7a (n = 4) was applicable to a starting substrate on polymer reactions with some nucleophiles, such as phenols, potassium acetate, and tributylamine, for obtaining polymeric derivatives via several reaction steps. These resins with a pendant quaternary ammonium bromide moiety were also used as phase-transfer catalysts. On the basis of their catalytic activities, qualities and spacer effects of these supporting resins were compared with those of resins obtained by using chloromethylstyrenes instead of 7a or divinylbenzenes instead of 5.

We describe the synthesis and photovoltaic properties of a fully conjugated phthalocyanine-diketopyrrolopyrrole-phthalocyanine triad (ZnPc-DPP-ZnPc), which presents strong visible absorption from 400 to 900 nm. The synthesis of these phthalocyanine fully conjugated with diketopyrrolopyrrole provides access to a new family of low band gap materials (1.57 eV). Organic solar cells (OSCs) employing BHJ ZnPc-DPP-ZnPc:PC 70 BM films using MoO 3 as anodic interfacial layer (IFL) show a power conversion efficiency of 1.04%. The power conversion efficiency decreases considerably using as IFL PEDOT:PSS as a consequence of the protonation of the ZnPc.

The reaction of [(C 3 H 5)Mo(CO) 2 (CH 3 CN) 2 Cl], 2, with [Bi(OCH 2 CH 2 OCH 3) 3 ] 2 on a large scale leads to the novel molybdenum/bismuth alkoxide [(C 3 H 5)Mo(CO) 2 (µ-κO,2κO′-OCH 2 CH 2 OCH 3) 2 (µ-κO-OCH 2 CH 2 OCH 3)BiCl], 6, as the main product as well as to [(C 3 H 5)Mo(CO) 2 (µ-κO,2κO′-OCH 2 CH 2 OCH 3) 2 (µ-Cl)BiCl], 4, as a byproduct. Both compounds were characterized by elemental analysis, IR, and NMR spectroscopy as well as by X-ray diffraction. If 6 is brought into contact with a large excess of silica gel, aggregation and condensation reactions are initiated, which led to clusters of ca. 200 nm size spread over the silica surface. When the resulting material is calcinated at 350°C in the presence of O 2 , all organic ligands are eliminated and the metal oxo units rearrange: SEM/EDX measurements showed afterward Mo-free bismuth oxo clusters with sizes between 30 and 1000 nm, which are distributed together with molybdenum oxo particles of lower nuclearity over the silica surface. If such a material is employed as a potential catalyst for the propene oxidation under technical conditions, no activity is observed. If, however, the process is performed under very low pressures, a conversion of 5% is found. This result is discussed in the context of the mechanism proposed for the technical oxidation of propene to acrolein on bismuthmolybdate catalysts.

We present herein the synthesis and structural characterization of a novel, recyclable and microwave stable polymeric reagent prepared by anchoring bromoderivative of oxazolidone into the 3D matrix of divinylbenzene crosslinked polystyrene and its application for the bromination of alkenes, activated aromatic compounds and for the α-halogenation of ketones under microwave irradiation. The advantages of this protocol include a simple workup procedure, high product yield, shorter reaction time as well as solvent-free reaction pathway. Besides, this new resin was stable under standard laboratory conditions and can be kept for several months without any significant loss of activity.

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The use of metalated derivatives of a,w-diaminopoly(alkene oxide) oligomers aa reagents to modify the surface of ester-containing polymers like poly(methy1 methacrylate) and poly(ethy1ene terephthalate) with concomitant introduction of amino groups onto the surface of these films is described. Metalation significantly activates these amino-containing oligomers since the nonmetalated oligomers do not react to an appreciable extent under these conditions (60 OC, mixed ethel-heptane solvent) with these ester-containing polymers. The modified surfaces have greatly enhanced hydrophilicity and contain predominantly a,wdiaminopoly(alkene oxide) groups covalently bound through a terminal monoamido group based on ATR-IR and XPS spectroscopy. Cross-linking occurred but to only a limited extent. The unreacted amino groups of the a,@-diaminopoly(alkene oxide) were chemically reactive and acted both as nucleophiles and bases in reactions with soluble reagents.

Ligand design in metal chemistry is a fundamental step when pursuing compounds with specific reactivity. In this paper, the functionalization of the OH group in the lateral chain of the N-heterocyclic-carbene (NHC) ligand bound to a bis-carbonyl cyclopentadienone NHC ruthenium(0) complex allowed the decoration of five generations of poly(propyleneimine) (PPIs) dendrimers with up to 64 organometallic moieties. The coupling was achieved by employing carbonyldiimidazole and the formation of carbamate linkages between dendritic peripheral NH 2 and lateral OH groups on ruthenium complexes. The synthetic procedure, chemical purification, and spectroscopic characterization of the five generations of dendrimers (3g1-5) are here described. The ruthenium-modified dendrimers were activated as catalysts in the transfer hydrogenation of the model compound 4-fluoroacetophenone in the presence of cerium ammonium nitrate as their mononuclear congeners. The catalytic activity, being similar for the five generations, shows a decrease if compared to mononuclear complexes. This detrimental effect might be ascribed to the-CH 2 NHfunctionalization, largely present in dendrimer skeleton and that can compete with the hydrogen transfer mechanism, but also partially to a dendritic effect caused by steric encumbrance.

In the present endeavour PS-HDODA supported Co (II) as a novel heterogeneous catalyst system was developed. FTIR spectroscopy, CHNS analysis, ion exchange capacity measurements and Scanning electron microscopy were the various analytical methods used. The synthesised heterogeneous catalyst particles were of spherical morphology. To exemplify the advantages of this novel support, degradation of methylene blue (MB) dye was conducted using it. The degradation efficiency was found to be efficient and this support can be used for purification of waste water from dye industry.

Amines are one of the more versatile functional groups in organic chemistry as evidenced by their inherent ability to act as bases, acids, nucleophiles, reductants, ligands for transition metals, photoinduced electron-transfer agents, and protecting groups. 1 Furthermore, they are key participants in a plethora of biological processes. 2 These same useful attributes of

A new material [Ni2(BODC)2(TED)], (BODC=4,4′-bicyclo[2.2.2]octane dicarboxylate and TED=triethylene-4,4′-diamine), which is a guest-free, porous metal-organic coordination network, has been successfully synthesized. The crystal structure of this compound is tetragonal with the space group P4∕mmm. It is a three-dimensional network that can be deconstructed into rectangular gridlike layers along ab planes. These planes are formed by BODC and Zn2O4 paddle-wheel-like clusters, and the TED ligands from the axial directions of the paddle-wheels connect the layers into a three-dimesional structure. There are no guest molecules found in the pores. The shortest Ni–Ni distance within the paddle wheel is found to be 2.613Å. Magnetic susceptibility χ(T)=M(T)∕H and isothermal magnetization M(H) measurements have been measured on powder samples of this compound. The results of χ(T) show that there is a rapid increase in the susceptibility below 20K due to a spontaneous ordering of the Ni2+ moment...