Computational study on the structural and optoelectronic properties of a carbazole-benzothiadiazole based conjugated oligomer with various alkyl side-chain lengths

The effect of the alkyl side-chain length on the structural and optoelectronic properties of poly[N-9′-heptadecanyl-27-carbazole-alt-55-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)] (PCDTBT) conjugated oligomers have been studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The study was carried out by varying the length of alkyl side-chain attached to the nitrogen atom of the carbazole unit of the PCDTBT oligomers. The structural properties of the optimised oligomers were then studied by determining the bond-length alternation and dihedral angles (Φ) for various side-chain lengths. Total energy calculations for the determination of HOMO energy (E_HOMO), LUMO energy (E_LUMO), and fundamental energy gap (E_Gap) were performed using DFT at the B3LYP/6-31G(d), while the first singlet excitation energies (E_Opt) were calculated by TD-DFT also at the same level of theory. It was observed that there are no significant structural changes occurring as the alkyl chain lengths are varied. For the electronic properties, very small differences (i.e. ~0.01 eV) were observed for E_Gap and E_Opt while the exciton binding energies (E_B) were virtually the same. The results suggest that using shorter alkyl side-chains do not significantly affect the structural and optoelectronic properties of the carbazole-benzothiadiazole based polymer. The observations can aid future computational design studies of analogous systems by reducing large structures thus decreasing computational costs.     

Zwitterions for Organic/Perovskite Solar Cells,Light‐Emitting Devices,and Lithium Ion Batteries: Recent Progress and Perspectives

Zwitterions, a class of materials that contain covalently bonded cations and anions, have been extensively studied in the past decades owing to their special features, such as excellent solubility in polar solvents, for solution processing and dipole formation for the transfer of carriers and ions. Recently, zwitterions have been developed as electrode modifiers for organic solar cells (OSCs), perovskite solar cells (PVSCs), and organic light‐emitting devices (OLEDs), as well as electrolyte additives for lithium ion batteries (LIBs). With the rapid advances of zwitterionic materials, high‐performance devices have been constructed with enhanced efficiencies by introducing them as interface layers and electrolyte additives. In this review, recent progress in OSCs, PVSCs, OLEDs, and LIBs by using zwitterions is highlighted. The authors also elaborate the role of various zwitterionic materials as interfacial layers and additives for highly efficient OSCs, PVSCs, OLEDs, and LIBs. This article presents an overview of device performance of zwitterionic materials. The structure–property relationship is also discussed. Finally, the prospects of zwitterion materials are also addressed.     

Methanotrophs of the Psychrophilic Microbial Community of the Russian Arctic Tundra

In tundra, at a low temperature, there exists a slowly developing methanotrophic community. Methane-oxidizing bacteria are associated with plants growing at high humidity, such as sedge and sphagnum; no methanotrophs were found in polytrichous and aulacomnious mosses and lichens, typical of more arid areas. The methanotrophic bacterial community inhabits definite soil horizons, from moss dust to peat formed from it. The potential ability of the methanotrophic community to oxidize methane at 5°C enhances with the depth of the soil profile in spite of the decreasing soil temperature. The methanotrophic community was found to gradually adapt to various temperatures due to the presence of different methane-oxidizing bacteria in its composition. Depending on the temperature and pH, different methanotrophs occupy different econiches. Within a temperature range from 5 to 15°C, three morphologically distinct groups of methanotrophs could be distinguished. At pH 5–7 and 5–15°C, forms morphologically similar to Methylobacter psychrophilus predominated, whereas at the acidic pH 4–6 and 10–15°C, bipolar cells typical of Methylocella palustris were mostly found. The third group of methanotrophic bacteria growing at pH 5–7 and 5–10°C was represented by a novel methanotroph whose large coccoid cells had a thick mucous capsule.     

Multistep Photoluminescence Decay Reveals Dissociation of Geminate Charge Pairs in Organolead Trihalide Perovskites

Charge carrier dynamics in organolead iodide perovskites is analyzed by employing time‐resolved photoluminescence spectroscopy with several ps time resolution. The measurements performed by varying photoexcitation intensity over five orders of magnitude enable separation of photoluminescence components related to geminate and nongeminate charge carrier recombination and to address the dynamics of an isolated geminate electron–hole pair. Geminate recombination dominates at low excitation fluence and determines the initial photoluminescence decay. This decay component is remarkably independent of the material structure and experimental conditions. It is demonstrated that dependences of the geminate and nongeminate radiative recombination components on excitation intensity, repetition rate, and temperature, are hardly compatible with carrier trapping and exciton dissociation models. On the basis of semiclassical and quantum mechanical numerical calculation results, it is argued that the fast photoluminescence decay originates from gradual spatial separation of photogenerated weakly bound geminate charge pairs.     

Attraction, acquisition, retention and spatiotemporal distribution of soilborne plant pathogenic fungi by shore flies

Adult shore flies were experimentally shown to be aerial vectors for three soilborne plant pathogens: Verticillium dahliae, Fusarium oxysporum f.sp. basilici and Thielaviopsis basicola. Adult insects are attracted to sporulating cultures of the soilborne fungi investigated, as well as infected plant tissues. Shore flies acquired fungal propagules both by ingestion and surface contamination. The minimum acquisition time for propagules of soilborne fungi was 10–20 min and acquisition increased with time to reach 100% frass deposits infestation after 2 h of acquisition. The inoculum potential of the frass deposits was high considering that the number of viable spores deposited by one adult insect in a day was 2.38 × 10⁷, 3.08 × 10⁶ and 8.83 × 10⁶ for V. dahliae, F. oxysporum f. sp. basilici and T. basicola, respectively. Electron microscopy investigation implicated body surface contamination as a means of viable propagule acquisition. Pathogen distribution by adult shore flies was rapid over time at 2.21 cm² per hour per insect. The area over which the pathogen was distributed by adult shore flies increased with the increase in exposure time. The study showed that adult shore flies are efficient in the dispersal of the soilborne plant pathogen T. basicola.     

Life-cycle greenhouse gas emissions assessment and extended exergy accounting of a horizontal-flow constructed wetland for municipal wastewater treatment: A case study in Chile

The life-cycle greenhouse gaseous emissions and primary exergy resources consumption associated with a horizontal subsurface flow constructed wetland (HSSF) were investigated. The subject of study was a wetland for municipal wastewater treatment with a 700-person-equivalent capacity. The effects of two types of emergent aquatic macrophytes (Phragmites australis and Schoenoplectus californicus) and seasonality on greenhouse gas (GHG) gas emissions, the environmental remediation cost (ERC) and the specific environmental remediation cost (SERC) were assessed. The results indicate that GHG emissions per capita (12–22 kgCO2eq/p.e/yr) and primary exergy resources consumed (24–27 MJ/m³) for the HSSF are lower than those of a conventional wastewater treatment plant (67.9 kgCO2eq/p.e/yr and 96 MJ/m³). The SERC varied between 176 and 216 MJ/kg biological oxygen demand (BOD₅) removal, which should be further reduced by 20% for an improved BOD₅ removal efficiency above 90%. The low organic matter removal efficiency is associated with a high organic load and low bacterial development. Seasonality has a marked effect on the organic removal efficiency and the SERC, but the macrophyte species does not.