Truxene Functionalized Star-Shaped Non-fullerene Acceptor With Selenium-Annulated Perylene Diimides for Efficient Organic Solar Cells

An electron acceptor with a truxene core and ring-fusion perylene diimide (PDI) tripolymer annulated by selenium (Se) branch, named as FTr-3PDI-Se, is designed and synthesized. FTr-3PDI-Se exhibits large conjugated planar conformation, strong absorption spectra in the regions of 300–400 and 450–550 nm, the deep HOMO energy level of 6.10 eV, and high decomposition temperature above 400°C. The FTr-3PDI-Se: PBDB-T-2Cl based device achieved a disappointing power conversion efficiency (PCE) of 1.6% together with a high Voc of 1.12 V. The low PCE was due to the large aggregates of blend film, the imbalanced hole/electron transport and low PL quenching efficiencies. The high Voc can be attributed to the high-lying LUMO level of FTr-3PDI-Se and the low-lying HOMO level of PBDB-T-2Cl. Our research presents an interesting and effective molecule-designing method to develop non-fullerene acceptor.

17.25% High Efficiency Ternary Solar Cells with Increased Open-Circuit Voltage by a High HOMO Level Small Molecular Guest Donor in a PM6:Y6 Blend

A small molecular donor TiC12 with asymmetric thieno[3,2-c]isochromene unit is incorporated into the PM6:Y6 system as the third component for constructing ternary organic solar cells (OSCs). It was found that...

Cyanobacteria as nanogold Factories: The chemical validation and perspective of the association between gold nanoparticles and cyanobacterial glycogen

Background : Glycogen is the cyanobacterial reserve carbohydrate which is currently the focus of many studies. However, quantification of intercellular glycogen needs thorough investigation. The hypothesis is that glycogen can bind to nanogold. This binding can be used as an important tool for the quantification of intracellular glycogen. Methods: Two strains of cyanobacteria were demonstrated to biosynthesise nanogold intracellularly and to bind to cellular glycogen. Then, spherical gold nanoparticles were chemically prepared and tested for binding to the glycogen molecule of cyanobacterial strains; Lyngbya majuscula and Cyanothece sp. via biochemical method. Experimental analyses were conducted to determine the morphological and optical properties of the Au–glycogen hydrocolloids, together with the analysis of the absorption spectra. The luminescence emission of AuNPs that resulted from recombination between electron in excited state HOMO and hole in ground state LUMO of gold nanoparticles according to Mie theory was recorded. The size diameter and shape of AuNPs were measured via scanning electron microscope and dynamic light scattering techniques. The stability of Au-glycogen was studied by the sequential addition of standard solutions of glycogen in the concentration range (10–100 µmol l− 1) into the prepared AuNPs colloidal solution by recording the SPR and luminescence intensity of AuNPs. Results: The color of the cyanobacterial strains turned into purple color that indicated the formation gold nanoparticles inside the cell (intracellularly). To confirm binding between nanogold and glycogen, the absorption spectrum of AuNPs-glycogen showed plasmon band that was centered at 520–540 nm, suggesting that gold nanoparticles were attached to the surface of the glycogen particles. The interaction of the gold nanoparticles with the biopolymer was further confirmed by photoluminescence spectroscopy analysis. The size diameter of the Au-glycogen in both Lyngbya majuscula and Cyanothece sp. were observed to be 41.7 ± 0.2 nm and 80 ± 30 nm, respectively. FTIR analysis showed that the glycogen absorption peak was observed at 1,000 to 1,200 cm− 1 and exhibited an increase corresponding to the increase in glycogen content in both cyanobacteria. In cyclic voltammetry scans, the Au3+/Au0 redox coupling was observed in case of Lyngbya majuscula indicating the formation of AuNPs-glycogen but in Cyanothece sp. the oxidation anodic peak of AuNPs disappeared which indicated that the AuNPs were highly stabilized in Lyngbya majuscula rather than in Cyanothece sp. This may be attributed to the presence of many thiazole peptides in Lyngbya majuscule. The luminescence of AuNPs showed more stability by the addition of gradual concentrations of glycogen and stronger emission of AuNPs as glycogen protected AuNPs agglomeration. The validation method applied to detect the concentration of glycogen was the use of the change in luminescence of AuNPs in correspondence to binding with glycogen. The detection limit (LOD) and quantitation limit (LOQ) were observed to be 0.89 and 2.95 µmol L-1 respectively. Correlation convention (R) was 0.995. The good chemical stability of this colloidal system and the glycogen biomolecules are studied via density functional theory (DFT). The HOMO level of glycogen unit was closed near to LUMO level of Au3+ that supported the bioconversion of Au3+ into AuNPs via glucose units of glycogen. The detection limit (LOD) and quantitation limit (LOQ) were observed to be 0.89 and 2.95 µmol L− 1 respectively, with R (correlation convention) equal to 0.995. Computational calculations such as density functional theory (DFT) was used to confirm the Au-glycogen complex in bio-system. The HOMO level of glycogen unit was closed near to LUMO level of Au3+ that supported the bioconversion of Au3+ into AuNPs via glucose units of glycogen. Conclusion: The associations formed between the gold nanoparticles and glycogen resulted in good chemical stability. The aggregation of the gold nanoparticles is related to the glycogen concentration and has a profound influence on the absorption properties of Au-glycogen systems. The interparticle distance between AuNPs and glycogen molecule induced the shift in the plasmon band.

Degradation of bromobenzene via external electric field

Bromobenzene is one of the organic pollutants that damage the natural environment and poses a serious threat to human health. Therefore, it is meaningful to study its degradation characteristics under the electric field. In this paper, density functional theory (DFT) at BPV86/6-311G (d, p) level are employed for the study of C–Br bond distance, total energy, charge distribution, dipole moment, lowest unoccupied molecular orbital (LUMO) level, highest occupied molecular orbital (HOMO) level, energy gap and potential energy surface (PES) of bromobenzene in external electric field ([Formula: see text]15.43[Formula: see text]V[Formula: see text][Formula: see text][Formula: see text]nm[Formula: see text]–15.43[Formula: see text]V[Formula: see text][Formula: see text][Formula: see text]nm[Formula: see text]). It shows that as the electric field increases, the C–Br bond tends to break. The changes in the HOMO level and the LUMO level result in a rapid drop in the energy gap. In addition, the dissociation barrier gradually decreases. When the applied electric field reaches 15.43[Formula: see text]V[Formula: see text][Formula: see text]nm[Formula: see text], the dissociation barrier disappears completely, which means that the C–Br bond is broken and bromobenzene is degraded.

Design of single-porphyrin donors toward high open-circuit voltage for organic solar cells via an energy level gradient-distribution screening strategy of fragments: a theoretical study

The energy level gradient-distribution screening strategy of fragments is an effective way to reduce the HOMO level and increase VOC.