Maximum Extinction Coefficient Research Articles

Experimental and computational study on antioxidant activity and molecular properties of novel ferrocenyl Schiff bases

In this study, antioxidant and molecular properties of some important novel ferrocenyl Schiff bases were studied. The 4-Ferrocenyl aniline synthetic pathway was chosen as the general procedure for the synthesis of Schiff bases. Two experimental techniques, UV–Visible spectroscopy and cyclic voltammetry, and one theoretical DFT method was employed to find out their antioxidant activity and molecular properties of some novel ferrocenyl Schiff bases and compared it with standard antioxidant (Ascorbic acid). Maximum wavelength, extinction coefficient, IC30 and IC50 were estimated by using UV–Visible spectroscopy. For theoretical investigations, computational Amsterdam density function software was employed to study the molecular properties and reaction parameters based on density functional theory calculations. The cyclic voltammetry (CV) measurements in electrochemical experiments were done at room temperature while diffusion coefficient was estimated by using CV graphs. UV–Vis spectra of these compounds exhibited similar peaks with greater intensity ranges from 312 nm to 314 nm and smaller intensity ranges 471 nm to 473 nm which occurred because of the only substituent R (naphthoxy, phenoxy and phenoxy) in these compounds. Registered Amsterdam density function was utilized to determine the optimized structure, FTIR spectra, UV–Visible spectra, HOMO, LUMO, dipole moment, ionization potential, electron affinity, band gap, hardness, chemical potential and electrophility index. The overall electrode processes were found to be diffusion controlled and the novel compounds showed appreciable antioxidant activities.

Aerosol Vertical Structure and Optical Properties during Two Dust and Haze Episodes in a Typical Valley Basin City, Lanzhou of Northwest China

The vertical profiles of aerosol optical properties are vital to clarify their transboundary transport, climate forcing and environmental health influences. Based on synergistic measurements of multiple advanced detection techniques, this study investigated aerosol vertical structure and optical characteristics during two dust and haze events in Lanzhou of northwest China. Dust particles originated from remote deserts traveled eastward at different altitudes and reached Lanzhou on 10 April 2020. The trans-regional aloft (~4.0 km) dust particles were entrained into the ground, and significantly modified aerosol optical properties over Lanzhou. The maximum aerosol extinction coefficient (σ), volumetric depolarization ratio (VDR), optical depth at 500 nm (AOD500), and surface PM10 and PM2.5 concentrations were 0.4~1.5 km−1, 0.15~0.30, 0.5~3.0, 200~590 μg/m3 and 134 μg/m3, respectively, under the heavy dust event, which were 3 to 11 times greater than those at the background level. The corresponding Ångström exponent (AE440–870), fine-mode fraction (FMF) and PM2.5/PM10 values consistently persisted within the ranges of 0.10 to 0.50, 0.20 to 0.50, and 0.20 to 0.50, respectively. These findings implied a prevailing dominance of coarse-mode and irregular non-spherical particles. A severe haze episode stemming from local emissions appeared at Lanzhou from 30 December 2020 to 2 January 2021. The low-altitude transboundary transport aerosols seriously deteriorated the air quality level in Lanzhou, and aerosol loading, surface air pollutants and fine-mode particles strikingly increased during the gradual strengthening of haze process. The maximum AOD500, AE440–870nm, FMF, PM2.5 and PM10 concentrations, and PM2.5/PM10 were 0.65, 1.50, 0.85, 110 μg/m3, 180 μg/m3 and 0.68 on 2 January 2021, respectively, while the corresponding σ and VDR at 0.20–0.80 km height were maintained at 0.68 km−1 and 0.03~0.12, implying that fine-mode and spherical small particles were predominant. The profile of ozone concentration exhibited a prominent two-layer structure (0.60–1.40 km and 0.10–0.30 km), and both concentrations at two heights always remained at high levels (60~72 μg/m3) during the entire haze event. Conversely, surface ozone concentration showed a significant decrease during severe haze period, with the peak value of 20~30 μg/m3, which was much smaller than that before haze pollution (~80 μg/m3 on 30 December). Our results also highlighted that the vertical profile of aerosol extinction coefficient was a good proxy for evaluating mass concentrations of surface particulate matters under uniform mixing layers, which was of great scientific significance for retrieving surface air pollutants in remote desert or ocean regions. These statistics of the aerosol vertical profiles and optical properties under heavy dust and haze events in Lanzhou would contribute to investigate and validate the transboundary transport and radiative forcing of aloft aerosols in the application of climate models or satellite remote sensing.

Rational design and performance prediction of organic photosensitizer based on TATA+ dye for hydrogen production by photocatalytic decomposition of water.

In comparison to metal complexes, organic photosensitive dyes employed in photocatalytic hydrogen production exhibit promising developmental prospects. Utilizing the organic dye molecule TA+0 as the foundational structure, a series of innovative organic dyes, denoted as TA1-1 to TA2-6, were systematically designed. Employing first-principles calculations, we methodically explored the modifying effects of diverse electron-donating groups on the R1 and R2 positions to assess their application potential. Our findings reveal that, relative to the experimentally synthesized TATA+03, the TA2-6 molecule boasts a spatial structure conducive to intramolecular electron transfer, showcasing the most negative reduction potential (Ered = -2.11eV) and the maximum reaction driving force (△G0 2 = -1.26eV). This configuration enhances its compatibility with the reduction catalyst, thereby facilitating efficient hydrogen evolution. The TA2-6 dye demonstrates outstanding photophysical properties and a robust solar energy capture capacity. Its maximum molar extinction coefficient (ε) stands at 2.616 × 104M-1·cm-1, representing a remarkable 292.8% improvement over TATA+03. In conclusion, this research underscores the promising potential of the TA2-6 dye as an innovative organic photosensitizer, positioning it as an efficacious component in homogeneous photocatalytic systems.

Climatology of aerosol types and their vertical distribution over Iran using CALIOP dataset during 2007–2021

The present study uses a Lidar-based aerosol type's extinction coefficient (EC) of the Cloud–Aerosol Lidar with Orthogonal Polarization (CALIOP) on the Cloud–Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO) mission to investigate the spatio-temporal changes in the vertical cross section of aerosols from 2007 to 2021 in Iran. Aerosol characteristics i.e., the EC values (levels) and frequency are presented in a seasonal time scale. The trend of aerosol types EC in the vertical profile was estimated using Sen's slope estimator. Moreover a Pearson's correlation was employed to assess the link between climatic factors (temperature, pressure and relative humidity) and aerosol types EC. It is found that smoke followed by polluted continental have the largest EC levels than dust and polluted dust. The highest level and frequency of dust EC were observed in summer at an average altitude of 0.7 and 4.5 km, respectively in southern Iran. The highest level and greatest frequency of polluted continental were detected in summer and winter respectively at an altitude of below 2 km in the southern and northern polluted cities of Iran. The highest level and the greatest frequency of polluted dust EC were recorded in summer in the south of Iran at an average altitude of 4.5 km. Both the maximum smoke EC level and frequency were detected in winter and in the south of Iran at an average altitude of 4 km. A significant decreasing (increasing) trend of dust (polluted continental) EC was observed in spring and summer (summer) at an altitude below 5 (3) km in most regions (northern part) of Iran. Polluted dust showed an increasing trend in spring in most regions at an altitude below 5 km. The correlation between climatic factors and aerosol EC varied according to seasons, altitudes, and aerosol type. The common feature was the positive correlation between aerosol types EC and relative humidity in most regions, seasons and altitudes. In the final step, six polluted cities were analyzed for aerosol's trend and the correlations.

Intrinsic electronic and optical properties of monolayer and Bilayer CuI under many-body effects

Using the combination of density functional theory and many-body perturbation theory, we comprehensively investigate the electronic and optical properties of monolayer and bilayer CuI. For the bilayer, we build three high-symmetry stacking configurations i.e. AA, AB, and AC. The results reveal that monolayer CuI is a semiconductor with a direct band gap of 4.03 eV while the band gap of bilayer CuI is 1.62, 1.69, and 1.62 eV for AA, AB, and AC stacking configurations, respectively. The optical responses achieved from the Bethe–Salpeter equation are equal for light polarized along the x- and y-directions. The exciton binding energy of monolayer CuI is calculated to be 0.99 eV while it is 0.57, 0.59, and 0.56 eV for AA, AB, and AC stacking configurations, respectively. The maximum extinction coefficient of monolayer CuI is located in the ultraviolet area. Although, for the bilayers, the maximum extinction coefficient appears in the middle of the visible area. Overall, it is understood that the optoelectronic performance of the CuI binary compound improves from monolayer to bilayer. Because the AA configuration is more stable than the other two configurations, it is predicted to be the most suitable candidate for optoelectronic applications such as solar cells, photodetectors, and light-emitting diodes.

Configuration-dependent photovoltaic properties of diketopyrrolopyrrole (DPP) based Ir complexes for organic solar cells

Organometallic complexes with diverse spatial configurations have been rarely investigated in organic solar cells (OSCs). In this work, two octahedral cyclometalated Ir(III) complexes of bis-heteroleptic DPPTBzIr and tris-homoleptic DPPTBz3Ir are designed from a highly planar diketopyrrolopyrrole (DPP)-containing ligand DPPTBz. Upon coordination, gradually increased optical absorption was observed with the maximum molar extinction coefficient (ε) of 3.80×104, 5.19×104 and 1.39×105 M-1 cm-1 for DPPTBz, DPPTBzIr and DPPTBz3Ir, respectively. Unexpectedly, owing to the large π-conjugation and strong intraligand donor-acceptor interactions from the cyclometalated DPPTBz ligand, no obvious triplet character is determined for the DPP-containing Ir complexes from both experimental and theoretical methods. When employed as electron donor materials for OSCs by blending with fused-ring electron acceptor N3, substantially improved power conversion efficiency (PCE) with average values from 0.74%, 2.2% to 3.41% are achieved for DPPTBz, DPPTBzIr and DPPTBz3Ir, respectively. The best photovoltaic performance for DPPTBz3Ir is originated from strengthened light harvest, suitable energy levels, manipulated blend morphologies and favorable carrier dynamics in the corresponding devices.

Regional transportation and influence of atmospheric aerosols triggered by Tonga volcanic eruption

A cataclysmic submarine volcano at Hunga Tonga-HungaHa'apai (HTHH) near Tonga, erupted violently on 15 January 2022, which injected a plume of ash cloud soaring into the upper atmosphere. In this study, we examined the regional transportation and potential influence of atmospheric aerosols triggered by HTHH volcano, based on active and passive satellite products, ground-based observations, multi-source reanalysis datasets and atmospheric radiative transfer model. The results indicated that about 0.7 Tg (1 Tg = 109 kg) sulfur dioxide (SO2) gas were emitted into stratosphere from the HTHH volcano, and were lifted to an altitude of 30 km. The regional averaged SO2 columnar content over the western Tonga increased by 10–36 Dobson Units (DU), and the mean aerosol optical thickness (AOT) retrieved from satellite products increased to 0.25–0.34. The stratospheric AOT values caused by HTHH emissions increased to 0.03, 0.20, and 0.23 on 16, 17, and 19 January, respectively, accounting for 1.5%, 21.9%, and 31.1% of total AOT. Ground-based observations also showed an AOT increase of 0.25–0.43, with the maximum daily average of 0.46–0.71 appeared on 17 January. The volcanic aerosols were remarkably dominated by fine-mode particles and posed strong light-scattering and hygroscopic abilities. Consequently, the mean downward surface net shortwave radiative flux was reduced by 2.45–11.9 Wm-2 on different regional scales, and the surface temperature decreased by 0.16–0.42 K. The maximum aerosol extinction coefficient was 0.51 km−1 appeared at 27 km, which resulted in an instantaneous shortwave heating rate of 1.80 Khour−1. These volcanic materials stayed stable in the stratosphere and completed one circle around the earth within 15 days. This would exert a profound influence on the energy budget, water vapor and ozone exchange in the stratosphere, which deserves to be further studied.

Estimation of hazardous and noxious substance (toluene) thickness using hyperspectral remote sensing

A hazardous noxious substance (HNS) spill accident is one of the most devastating maritime disasters as it is accompanied by toxicity, fire, and explosions in the ocean. To monitor an HNS spill, it is necessary to develop a remote sensing–based HNS monitoring technique that can observe a wide area with high resolution. We designed and performed a ground HNS spill experiment using a hyperspectral sensor to detect HNS spill areas and estimate the spill volume. HNS images were obtained by pouring 1 L of toluene into an outdoor marine pool and observing it with a hyperspectral sensor capable of measuring the shortwave infrared channel installed at a height of approximately 12 m. The pure endmember spectra of toluene and seawater were extracted using principal component analysis and N-FINDR, and a Gaussian mixture model was applied to the toluene abundance fraction. Consequently, a toluene spill area of approximately 2.4317 m2 was detected according to the 36% criteria suitable for HNS detection. The HNS thickness estimation was based on a three-layer two-beam interference theory model. Because toluene has a maximum extinction coefficient of 1.3055 mm at a wavelength of 1,678 nm, the closest 1,676.5 nm toluene reflectance image was used for thickness estimation. Considering the detection area and ground resolution, the amount of leaked toluene was estimated to be 0.9336 L. As the amount of toluene used in the actual ground experiment was 1 L, the accuracy of our estimation is approximately 93.36%. Previous studies on HNS monitoring based on remote sensing are lacking in comparison to those on oil spills. This study is expected to contribute to the establishment of maritime HNS spill response strategies in the near future based on the novel hyperspectral HNS experiment.

Molecular engineering to red-shift the absorption band of AIE photosensitizers and improve their ROS generation ability.

Photodynamic therapy (PDT) with aggregation-induced emission photosensitizers (AIE-PSs) has attracted increasing attention for their enhanced fluorescence and reactive oxygen species (ROS) generation abilities upon aggregation. However, it is difficult for AIE-PSs to simultaneously achieve long-wavelength excitation (>600 nm) and high singlet oxygen quantum yield, which restricts their application in deep-tissue PDT. In this study, four novel AIE-PSs were developed by appropriate molecular engineering, and their absorption peaks shifted from 478 to 540 nm with a tail extending to 700 nm. Meanwhile, their emission peaks were also moved from 697 nm to 779 nm with a tail extending over 950 nm. Importantly, their singlet oxygen quantum yields successfully increased from 0.61 to 0.89. Moreover, TBQ, the best photosensitizer developed by us, has been successfully applied to image-guided PDT in BALB/C mice bearing 4T1 breast cancer under red light (605 ± 5 nm) irradiation, with IC50 less than 2.5 μM at a low light dose (10.8 J cm-2). The success of this molecular engineering indicates that increasing the number of acceptors is more effective at red-shifting the absorption band of AIE-PSs than increasing the number of donors, and extending the π-conjugation of acceptors will red-shift the absorption-emission band, increase the maximum molar extinction coefficient, and improve the ROS generation ability of AIE-PSs, thus providing a new strategy for the design of advanced AIE-PSs for deep-tissue PDT.

Mid-infrared chalcogenide slot waveguide plasmonic resonator sensor embedded with Au nanorods for surface-enhanced infrared absorption spectroscopy

The problem of a traditional waveguide plasmonic resonator sensor is that part of the near-field intensity enhanced area is confined in the waveguide dielectric layer, which decreases the interaction effect between light and analyte. In order to solve this problem, a novel mid-infrared (MIR) chalcogenide (ChG) slot waveguide plasmonic resonator (SWGPR) sensor embedded with Au nanorods was proposed, where Au nanorods were used as antenna for enhancing mode coupling with the waveguide through resonance at the absorption wavelength of the analyte. The antenna parameters were optimized to make the resonance wavelength align with the absorption wavelength of the analyte. The proposed waveguide structure provides a sufficient sensing area and increases the electric field enhancement factor to > 6400. Polymethyl methacrylate (PMMA) and styrene were adopted as the analyte for sensing performance evaluation. The normalized absorption reaches 23.31 when the maximum extinction coefficient of PMMA is 0.08, which is at least 7 times higher than other silicon-on-insulator (SOI) waveguide plasmonic resonator sensors. The proposed waveguide structure provides a new idea for the design of other waveguide plasmonic resonator sensors with high sensing performance and has the potential for biochemical sensing.

Characterizing a Heavy Dust Storm Event in 2021: Transport, Optical Properties and Impact, Using Multi-Sensor Data Observed in Jinan, China

On 15 March 2021, the strongest sandstorm of the last 10 years occurred in China. The MODIS, MPL lidar, EDM 180, ADI 2080 and Meteorological observation instruments were used to observe the dust in Jinan, China, while the HYSPLIT model was also employed to find the source. It was found that the dust originated from Mongolia and the Gobi desert and was transported to Jinan at night on 14th March, lasting until the 18th. Multi-layer dust was observed, of which the dust below the height of 1 km was strongest with the VDR about 0.2 and the maximum extinction coefficient up to 3 km−1. The values of AOD and AE were greater than 2 and less than 0.25, respectively. The mass concentrations of PM10 and PM2.5 increased rapidly, and were up to 573 µg/m3 and 3406 µg/m3, respectively. Additionally, the mass concentration ratio decreased rapidly, with a minimum of 17%. The particle size of the dust was mainly distributed between 0.58–6.50 micros due to larger particles increasing dramatically; simultaneously, both the proportion and the value for calcium ions in PM2.5 went up. The dust had an obvious impact on the vertical structure of the air temperature, resulting in occurrence of a strong inversion layer.

18.55% Efficiency Polymer Solar Cells Based on a Small Molecule Acceptor with Alkylthienyl Outer Side Chains and a Low-Cost Polymer Donor PTQ10

18.55% Efficiency Polymer Solar Cells Based on a Small Molecule Acceptor with Alkylthienyl Outer Side Chains and a Low-Cost Polymer Donor PTQ10

Halogen-free donor polymers based on dicyanobenzotriazole for additive-free organic solar cells

Two halogen-free donor polymers PCN1 (zigzag-shape backbone) and PCN2 (linear-shape backbone) were constructed with dicyanobenzotriazole as the acceptor (A) block. Their absorption, energy levels, charge transport properties, and applications as donors in organic solar cells (OSCs) were thoroughly investigated. PCN2 with strong absorption at 400–700 nm, maximum extinction coefficient of up to 8.67 × 104 M−1 cm−1, low highest occupied molecular orbital (-5.50 eV), and the high hole mobility (1.42 × 10−3 cm2 V−1 s−1) is an excellent donor polymer. The OSCs based on PCN2:Y6 reached a high PCE of 15.20% without the addition of any additives and any post-treatment, with an open-circuit voltage (Voc) of 0.862 V, which is by far the highest PCE among OSCs with donor polymers based on benzotriazole derivatives, and it is also one of the highest Voc reported for binary OSCs matched to Y6 in halogen-free donor polymers. The measurements of atomic force microscopy, transmission electron microscopy, and grazing-incidence wide-angle X-ray scattering show that PCN2 has a more orderly arrangement and stronger π-π stacking, and the PCN2:Y6 device exhibits better charge transport, higher and more balanced carrier mobility, less exciton recombination loss, suitable phase separation size, which lead to its higher photovoltaic performance.

Experimental investigation of stability, optical property and thermal conductivity of water based MWCNT- Al2O3-ZnO mono, binary and ternary nanofluid

In the present work, the stability, optical property and thermal conductivity of water based mono, binary and ternary nanofluid using MWCNT, Al2O3 and ZnO nanoparticle were experimentally investigated. The mono, binary and ternary monofluid samples were prepared by two step method. A volume concentration of 0.1% and 0.4% were selected for mono and binary nanofluid samples. For ternary nanofluid the study was carried out for volume concentration varying from 0.1% to 0.4%. The stability and optical property of the samples were analyzed using the UV-Viz spectrum method. From the UV-viz spectrum the behavior of the samples to the light absorption was evaluated and the extinction coefficient of nanofluid was calculated using the Beer-Lamberts Law. It was observed that the addition of the nanoparticle increased the optical property of the nanoflud. The maximum absorbance and extinction coefficient was recorded for ternary nanofluid for maximum volume concentration of 0.4%. Thermal conductivity of all the nanofluid sample, mono, binary and ternary were measured experimentally by keeping the temperature a constant value of 25 °C. The thermal conductivity for varying volume concentration of nanoparticle were plotted against the volume concentration and it was observed from the graph that the thermal conductivity increased with the increase in volume concentration of nanoparticles for mono and binary nanofluid sample. But the thermal conductivity for ternary nanofluid was decreasing with the increase in volume concentration of nanoparticle.

The CALIPSO retrieved spatiotemporal and vertical distributions of AOD and extinction coefficient for different aerosol types during 2007–2019: A recent perspective over global and regional scales

In the present study, we investigated the global climatology of the spatiotemporal and vertical distributions of aerosol optical properties for different aerosol types, mainly including total aerosols (All), desert dust (DD), polluted dust (PD), and elevated smoke (ES). The data used for the study is derived from the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) for Research and Application. We found that the seasonal distribution of the global mean aerosol optical depth (AOD) of All type in the land area are in the order JJA (0.157) > MAM (0.134) > DJF (0.127) > SON (0.124). This is attributed to the more frequent sand and dust activities over the Taklimakan Desert and the Sahara Desert in MAM and JJA. Owing to the transportation of DD, ES, and PD from the aerosol source, the ocean areas (especially for downwind regions) present the high AOD, and with the same seasonal distribution trend as in the land area. Also, the mean extinction coefficient (EC) for all aerosols decreases with the increase of height in all seasons for both hemispheres. The maximum mean EC for All aerosols is 0.0102 km−1 (0.016 km−1) during the day (night) in DJF (JJA) in the northern hemisphere, while the maximum is 0.006 km−1 (0.008 km−1) during the day (night) in JJA (SON) in the southern hemisphere. Also, the occurrence of frequencies of DD, PD, and ES aerosols are distributed throughout the entire troposphere in all seasons, but the clean marine (CM) and polluted continent (PC) are mostly below 3 km.

Theoretical studies, anticancer activity, and photovoltaic performance of newly synthesized carbazole-based dyes

We have synthesized a new class of carbazole-based cyanoacetanilides (5a-c) and carbazole based-thiazolidine derivatives (7a and 7b). These compounds were prepared from 9-hexylcarbazole by employing a multistep synthetic strategy and their structural elucidation was confirmed by the combination of standard spectroscopic methods such as FT-IR, 1H NMR, 13C NMR, MS, and UV–Vis spectral data. Through a theoretical approach using density functional theory (DFT) and molecular docking study, we have highlighted various parameters that influence the use of these new compounds as dye-sensitized solar cells (DSSCs) and anticancer agents. According to the DFT studies, all the structures (5a-c, 7a, and 7b) meet the prerequisite thermodynamic conditions, making them suitable to be employed as sensitizers in TiO2-based DSSCs. Additionally, the key photovoltaic parameters such as electron injection, regeneration, and recombination driving force (ΔGinj., ΔGreg. and ΔGrec.) of these compounds were calculated. Based on the computed results of the above factors, compound 7b is the most favorable candidate for sensitizing the DSSC performance. To further confirm these theoretical results, the experimental UV/Vis. spectra for compound 7b showed the broadest absorption range and the lowest energy gab (2.31 eV) with a maximum molar extinction coefficient of 2.29 × 104 M−1 cm−1, which reflects the better performance properties of dye 7b compared to other structures. Furthermore, the new compounds have been studied theoretically using human pancreatic cancer cells (PDB Code-3qkd) to investigate their anticancer activities. Interestingly, the better binding energy provided by the structure 7b in the silico molecular docking approach reveals its greater affinity for the receptor (binding energy: -9.7856 kcal mol−1 and RMSD: 1.66). Overall, the results suggest that compounds 5a-c, 7a, and 7b can be applied as potential sensitizers for dye-sensitized solar cells in addition to their performance as anticancer agents.

Solution-processable silicon naphthalocyanine tetraimides as near infrared electron acceptors in organic solar cells

Two silicon naphthalocyanine electron acceptors, CH3O-SiNcTI and 3BSO-SiNcTI, with four strong electron-withdrawing imide groups, were designed, synthesized, and applied in bulk heterojunction organic solar cells (BHJ OSCs). They exhibited strong near-infrared absorption in 300–1100 nm, maximum extinction coefficients of up to 5.2 × 105 M−1 cm−1, deep lowest unoccupied molecular orbital energy levels of −3.92 eV, and good photothermal stability. The power conversion efficiency of BHJ OSCs based on acceptor of 3BSO-SiNcTI reached 4.22%, which is the highest value among solution-processable phthalocyanine or naphthalocyanine derivatives. The measurements of space-charge-limited current, charge recombination, charge collection capability, atomic force microscopy (AFM), and transmission electron microscopy (TEM) were carried out. It is found that BHJ OSCs based on PTB7-Th:3BSO-SiNcTI, have higher and balanced carrier mobility, less charge recombination, better charge transport, and favorable film morphology, which lead to their higher photovoltaic performance. This study indicates the great potential of SiNcTIs as near-infrared chromophores for high-performance electron acceptors in BHJ OSCs.

Correction to: Assessing Electronic Properties of Desymmetrized Heterocyclic Patterns: Towards Tuning Small Molecules for Photovoltaic Applications

A series of highly attainable desymmetrized heterocyclic compounds with Donor-Acceptor-Donor-Acceptor-X (D-A-D-X) architectures were synthesized. The structures, where X corresponds to a heteroaromatic portion (pyridine, ferrocene, thiadiazolopyridine), were designed through computational analysis. Molecular geometries for all compounds were studied and parameters of charge transfer were computed in order to analyse the behaviour in each architecture. Spectroscopic properties (maximum absorption wavelengths, extinction coefficients and HOMO-LUMO gaps) were predicted and measured experimentally. UV-Vis absorption profiles and values of HOMO-LUMO optical gaps (in the vicinity of 2.0 eV), together with the computational results, are properties that position the obtained systems, as potential candidates for developing efficient photovoltaic materials based on synthetically accessible small organic molecules.

Assessing electronic properties of desymmetrized heterocyclic patterns: towards tuning small molecules for photovoltaic applications

AbstractA series of highly attainable desymmetrized heterocyclic compounds with Donor-Acceptor-Donor-Acceptor-X (D-A-D-X) architectures were synthesized. The structures, where X corresponds to a heteroaromatic portion (pyridine, ferrocene, thiadiazolopyridine), were designed through computational analysis. Molecular geometries for all compounds were studied and parameters of charge transfer were computed in order to analyse the behaviour in each architecture. Spectroscopic properties (maximum absorption wavelengths, extinction coefficients and HOMO-LUMO gaps) were predicted and measured experimentally. UV-Vis absorption profiles and values of HOMO-LUMO optical gaps (in the vicinity of 2.0 eV), together with the computational results, are properties that position the obtained systems, as potential candidates for developing efficient photovoltaic materials based on synthetically accessible small organic molecules.

Theoretical study on the electronic structures and electromagnetic wave absorption properties of Fe3Si/PPy composites

Electronic structures and electromagnetic wave absorption properties of Fe3Si/polypyrrole (PPy) composites are investigated by using first principles methods based on plane–wave pseudopotential theory. The calculation of electric structures shows that the Fe3Si/PPy composite presents typical metal properties. The real and imaginary parts of the dielectric constant of Fe3Si/PPy are larger than those of Fe3Si. The maximum absorption coefficient of Fe3Si is larger than that of Fe3Si/PPy, and the maximum absorption coefficients of both materials all increase first and then decrease. However, the variation range of the absorption coefficient of Fe3Si/PPy is wider than that of Fe3Si. The reflection coefficient and maximum extinction coefficient of Fe3Si/PPy are larger than those of Fe3Si. The maximum reflection coefficient of Fe3Si/PPy is greater than that of Fe3Si, and the maximum reflection coefficients of Fe3Si/PPy and Fe3Si are 0.81 and 0.91, respectively. In terms of loss function and refractive index, Fe3Si/PPy has more practical value than Fe3Si.