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Theoretical study of Da??Aa?2a????a??A/Da????a??Aa?2a????a??A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells
摘要： We have designed four dyes based on D–A0–p–A/D–p–A0–p–A triphenylamine and quinoline derivatives for dye-sensitized solar cells (DSSCs) and studied their optoelectronic properties as well as the e?ects of the introduction of alkoxy groups and thiophene group on these properties. The geometries, single point energy, charge population, electrostatic potential (ESP) distribution, dipole moments, frontier molecular orbitals (FMOs) and HOMO–LUMO energy gaps of the dyes were discussed to study the electronic properties of dyes based on density functional theory (DFT). And the absorption spectra, light harvesting e?ciency (LHE), hole–electron distribution, charge transfer amount from HOMO to LUMO (QCT), D index, HCT index, Sm index and exciton binding energy (Ecoul) were discussed to investigate the optical and charge-transfer properties of dyes by time-dependent density functional theory (TD-DFT). The calculated results show that all the dyes follow the energy level matching principle and have broadened absorption bands at visible region. Besides, the introduction of alkoxy groups into triarylamine donors and thiophene groups into conjugated bridges can obviously improve the stability and optoelectronic properties of dyes. It is shown that the dye D4, which has had alkoxy groups as well as thiophene groups introduced and possesses a D–p–A0–p–A con?guration, has the optimal optoelectronic properties and can be used as an ideal dye sensitizer.
关键词： alkoxy groups,thiophene group,density functional theory,dye-sensitized solar cells,D–A0–p–A/D–p–A0–p–A,triphenylamine,quinoline derivatives,time-dependent density functional theory,optoelectronic properties
更新于2025-09-23 15:21:01
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Effect of cyano substituent on photovoltaic properties of quinoxaline-based polymers
摘要： Three donor-acceptor type quinoxaline-based conjugated polymers, in which electron-donating indacenodithiophene (IDT) and indacenodithieno[3,2-b]thiophene (IDTT) were connected to the electron-accepting 2,3-diphenylquinoxaline (DPQ) derivatives, were synthesized using the Stille coupling reaction. To investigate the effects of the strong electron-withdrawing cyano (CN) substituent on the photovoltaic properties of polymers, it was selectively introduced in the DPQ unit on the polymer backbone. The combination of IDT and the standard DPQ produced the reference polymer IDT-Qx, while the coupling of IDT and IDTT with mono-CN substituted DPQ provided the target polymers IDT-QxCN and IDTT-QxCN, respectively. Owing to the significant contributions of the CN substituent, IDT-QxCN and IDTT-QxCN exhibited better photovoltaic performances than IDT-Qx reference. Furthermore, the presence of more planar two thieno[3,2-b] thiophenes in IDTT than the two thiophenes in IDT allowed IDTT-QxCN to display the highest power conversion efficiency (5.47%) with an open circuit voltage of 0.95 V, short-circuit current density of 15.30 mA cm?2, and fill factor of 56.95%.
关键词： Quinoxaline,Indacenodithiophene,Cyano substituent,Indacenodithieno[3,2-b]thiophene
更新于2025-09-23 15:21:01
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Theoretical studies on D-A-??-A and D-(A-??-A)2 dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells
摘要： Eight p-type dyes with D-A-π-A or D-(A-π-A)2 structures were designed to investigate the effect of thiophene derivatives acting as acceptors on the properties of the sensitizers. Structure optimizations were performed by the density functional theory (DFT) method, and the electronic and absorption characters were obtained with the time-dependent DFT (TD-DFT). The results show that all the eight dyes have an excellent light harvesting efficiency (LHE) performance (0.99–1.00). And the driving forces of hole injection (ΔGinj) and dye regeneration (ΔGreg) of all dyes are more negative than (cid:0) 0.2 eV, resulting in an efficient hole injection and dye regeneration. Furthermore, the dyes with 2,3-dimethylpyrazine thiophene moiety (DMPZT-1) have the narrowest energy gaps. Importantly, the dyes with DMPZT-1 moiety display red shifts of the UV–vis absorption and enhanced absorptions of visible light (400–800 nm) in comparison to their prototype. In addition, the charge recombination (ΔGCR) performance of A1 and B1 is improved by DMPZT-1. Compared with the D-A-π-A dyes, the additional -A-π-A chain in D-(A-π-A)2 could decrease energy gap further and improve the visible light adsorption, LHE, and driving forces for hole injection and charge regeneration (ΔGinj and ΔGreg). Replacing thiophene with DMPZT-1 acceptor is an effective way to improve the performance of the dyes.
关键词： DFT,p-type organic sensitizers,DSSCs,D-A-π-A,Thiophene derivatives
更新于2025-09-23 15:21:01
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Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: DFT and TD-DFT study
摘要： Bulk heterojunction solar cells have attracted scientific and economic interest in recent years, and have just been one of the future photovoltaic technologies to produce energy at low cost. To study the electronic and geometric properties of a novel conjugated polymer called r-PTTDPP50, which is formed from a derivative of diketopyrrolopyrrole (DPP), thiophene conjugated side chain and 2, 5-bis (trimethylstannyl) thiophene, functional density theory (DFT) has been used with several methods such as B3LYP, PBEPBE, B3PW91 and mPW1PW91 and the basis set 6-31G (d, p),to obtain the most appropriate method. The absorption properties have been obtained by the CAM-B3LYP method. Then, the functional tests giving the closest result to the experimental ones will be used to propose other structure candidates for applications in the domain of organic electronics. This research has been used to conduct next syntheses to compounds more helpful as active materials in optoelectronic.
关键词： Bulk heterojunction,DFT,solar cells,diketopyrrolopyrrole (DPP),thiophene
更新于2025-09-23 15:21:01
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Deepa??Blue Thiophenea??Based Steric Oligomers as a Lowa??Threshold Laser Gain and Host Material
摘要： Thiophene-based (Th-based) derivatives have received wide attentions in organic optoelectronics due to their excellent and tuneable optoelectrical properties as well as chemical modification. However, the low photoluminescence quantum yield in solid state limits their application in solution-processed light-emitting optoelectronic devices, especially in organic lasers. Herein, a novel blue-emitting steric Th-based fluorophore (MC8-Th) with excellent optical gain behavior for organic laser is reported. Interestingly, MC8-Th neat film exhibits efficient exceptional deep-blue amplified spontaneous emission (ASE) behavior with a remarkably low threshold of 6.0 μJ cm?2 and full-width-at-half-maximum value of 2.6 nm. Furthermore, random laser signals are also obtained with the lowest threshold of 4.1 μJ cm?2 when incorporating the compound into an inert polystyrene (PS) matrix. In addition, low threshold (16 μJ cm?2, fivefold lower than those of F8BT neat films) yellow–green ASE emission (560 nm) is achieved through F?rster resonance energy transfer. Meanwhile, ultrafast transient absorption spectroscopy is deployed here to observe the single-molecular excitonic behavior in solution and PS-blend, intermolecular excited state in neat film, and efficient energy transfer in MC8-Th:F8BT-blend films. As far as known, MC8-Th shows lower threshold ASE/lasing behavior for the Th-based conjugated materials.
关键词： transient absorption spectroscopy,optical gain behavior,organic laser,thiophene-based derivatives,F?rster resonance energy transfer
更新于2025-09-23 15:19:57
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Thioalkyl-Functionalized Bithiophene (SBT)-Based Organic Sensitizers for High-Performance Dye-Sensitized Solar Cells
摘要： A series of 3,3′-dithioalkyl-2,2′-bithiophene (SBT)-based organic chromophores were designed and developed for the use in dye-sensitized solar cells (DSSCs). By appropriate structural modification of the SBT π-linkers with different alkyl chains and conjugated thiophene units, chromophore aggregation and interfacial charge recombination could be suppressed to a remarkable degree. Single-crystal and optical/electrochemical data clearly show that the SBT core is nearly planar with the torsional angle <1°, likely via S(alkyl)···S(thiophene) intramolecular locks. Therefore, this highly π-conjugated unit should enhance panchromatic light-harvesting and prove to be an excellent core for organic dye. For comparison, the 3,3′-dialkyl-2,2′-bithiophene (BT)-based dye was also prepared. Under 1 sun (100 mW cm?2) illumination, an optimized SBT-6 dye-sensitized cell indicates a short-circuit current density (JSC) of 17.21 mA cm?2, an open-circuit voltage (VOC) of 0.78 V, and a fill factor (FF) of 0.71, corresponding to a power conversion efficiency (η) of 9.47%, which is nearly two times higher than that of alkylated bithiophene (BT)-based chromophores. Finally, the proposed sensitizer SBT-6 exhibited an excellent η of 23.57% under the T5 fluorescent illumination of 6000 lux. To the best of our knowledge, this is the highest power conversion efficiencies (PCE) value reported to date among the studied thiophene or bithiophene-based chromophores.
关键词： aggregation,T5 fluorescent illumination,panchromatic light-harvesting,3, 3′-dithioalkyl-2, 2′-bithiophene,S(alkyl)···S(thiophene) intramolecular locks
更新于2025-09-23 15:19:57
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Comment on a??Cooperative Behaviors in Amplified Emission from Single Microcrystals of Thiophene/Phenylene Coa??Oligomers toward Organic Polariton Lasera??
摘要： Yanagi et al. recently reviewed their progress in the field of amplified emission of thiophene/phenylene co-oligomers (TPCO) single crystals (Adv. Opt. Mater. 2019, 7, 1900136), which are a promising platform for highly efficient organic light-emitting devices. In this comment, the most intriguing experimental data from this paper are naturally and easily explained as an effect of unintentional impurities or molecular self-dopants that appear in the course of chemical synthesis of TPCO.
关键词： lasers,organic photoluminescence,thiophene/phenylene co-oligomers,molecular self-doping,organic optoelectronics
更新于2025-09-23 15:19:57
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Synthesis, electrochromic characterization and solar cell application of thiophene bearing alternating copolymers with azobenzene and coumarin subunits
摘要： In this study, azobenzene and coumarin functionalized thiophene comprising two copolymers (poly (4-((3000-hexyl-[2,20:50,200:500,2000-tetrathiophene] (cid:2) 30-yl)methoxy) - 2H-chromen-2-one (P1) and poly (1-(4-((4000-hexyl-[2,20: 50, 200: 500, 2000 - tetrathiophene] (cid:2) 30-yl) methoxy) phenyl) (cid:2)2-phenyldiazene) (P2)), were designed and synthesized according to the donor–acceptor (D–A) approach to investigate their electrochemical, optical and photovoltaic behaviors. Among the various copolymerization methods to obtain P1 and P2, Stille copolymerization reaction was preferred. The HOMO and LUMO values were determined via cyclic voltammetry (CV) as (cid:2)5.64 eV and (cid:2)3.76 eV for P1 and (cid:2)5.47 eV and (cid:2)3.83 eV for P2, respectively. The optical band gaps of the polymers for P1 and P2 were calculated as 1.88 eV and 1.64 eV using UV-VIS spectrophotometer. Electrochemical and spectroelectrochemical studies for synthesized copolymers support their usage in organic solar cell applications. The organic solar cells (OSCs) were designed using polymer as an electron donor group and PC60BM as an electron acceptor group. Performances of OSCs based on P1 and P2 were investigated with the device structure of ITO/PEDOT:PSS/ Polymer(P1/P2):PC60BM/LiF/Al. The preliminary solar cell results were reported here and studies are going on in our laboratories to increase the efficiency. The highest power conversion efficiency was obtained as 0.81% for P1 based device with 0.47 V open-circuit voltage (Voc) and 4.92 mA/cm2 current density (Jsc) values. The highest efficiency for P2 comprising device was found to be 0.96% under optimum conditions with 0.60 V and 4.98 mA/cm2, Voc and Jsc values, respectively.
关键词： Azobenzene,solar cell,coumarin,conducting polymers,thiophene bearing copolymers
更新于2025-09-23 15:19:57
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Theoretical study on the charge transport properties of three series dicyanomethylene quinoidal thiophene derivatives
摘要： It is very important to analyse the most advantageous connection style for quinoidal thiophene derivatives, which are used in n-type organic semiconductor transport materials. In the present work, the charge transport properties of three series of quinoidal thiophene derivatives, oligothiophene (series A), thienothiophene (series B) and benzothiophene (series C), are systematically investigated by employing the full quantum charge transfer theory combined with kinetic Monte-Carlo simulation. The single crystal structures of the molecules we constructed were predicted using the USPEX program combined with density functional theory (DFT) and considering the dispersion corrected. Our theoretical results expounded that how the different connection styles, including oligo-, thieno-, benzo- thiophene in the quinoidal thiophenes derivatives, effectively tune their electronic structures, and revealed that how their intermolecular interactions affect the molecular packing patterns and hence their charge transport properties by symmetry-adapted perturbation theory (SAPT). In the meanwhile we also elucidated the role of end-cyano groups in noncovalent interactions. Furthermore, it is clarified that the quinoidal thiophene derivatives show excellent carrier transport properties due to their optimal molecular stacking motifs and larger electronic couplings besides low energy gap. In addition, our theoretical results demonstrate that quinoidal oligothiophene derivatives (n=3~5) with more thiophene rings will have ambipolar transport properties, quinoidal thienothiophene and benzothiophene derivatives should be promising alternatives as n-type OSC. When we focused only on the electronic transport properties in the three series of molecules, quinoidal benzothiophene derivatives are slightly better than quinoidal oligothiophene and thienothiophene derivatives.
关键词： Crystal structure prediction,Dicyanomethylene quinoidal thiophene,N-type and ambipolar organic semiconductors,Charge transport property,Intermolecular interactions
更新于2025-09-19 17:15:36
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Green Synthesis of Nano Silver on TiO2 Catalyst for Application in Oxidation of Thiophene
摘要： The present research work describes the preparation of silver nanoparticles from silver nitrate, and Tulsi (Ocimum tenuiflorum) leaf extract, impregnation on titanium dioxide (TiO2) and evaluation of the catalytic activity of this nano silver impregnated TiO2 in the oxidation reaction of thiophene. Tertiary-butyl hydroperoxide was used as an oxidant in the reaction. The catalyst was characterized by BET, SEM, XRF, TEM, UV-Vis spectroscopy, XPS and TPR. The effect of process parameters such as speed of agitation, catalyst weight, oxidant to sulfur mole ratio, silver loading in the catalyst and temperature on the oxidation reaction was studied. Both pseudo-homogeneous and heterogeneous kinetic models were considered and applied for the result. The pseudo-homogeneous form of rate equation shows the reaction follows second order kinetics and is endothermic. Langmuir-Hinshelwood kinetic model is proposed, considering the reaction as a heterogeneous one with solid catalyst and found that surface reaction is the rate controlling step. This model is well fitted with experimental data.
关键词： Kinetic model,Tulsi leaf extract,Thiophene,Catalytic oxidation,Titanium dioxide,Silver nanoparticles
更新于2025-09-19 17:15:36