Low Extinction Coefficient Research Articles

Synthesis and characterization of zinc cobalt sulphide nanofilms for optoelectronic applications

Zinc-cobalt sulphide (ZnxCo1−xS) thin films were fabricated on glass substrates using the chemical bath deposition (CBD) technique. In this study, the films were grown employing solutions of zinc acetate, cobalt sulphate, and thioacetamide as the respective sources of zinc, cobalt, and sulphur. The synthesized films were investigated for their potential use in optoelectronic device applications. Optical characterization revealed that the films exhibited a direct transition with an energy gap ranging from 3.350 to 3.360 ​eV. As the zinc concentrations were changing, the absorbance of the films were decreasing uniformly along the wavelength spectra. The films exhibit a low extinction coefficient (0.0–0.23) that may be due to the internal reflections within the material as concentrations changes. Variations in the thickness, reflectance and refractive index with zinc concentrations were also discussed. The electrical resistivity was found to decrease from 7.12×108 to 5.94×108 (Ω.cm) with zinc concentrations. According to the crystallography spectrum, ZnxCo1−xS has a polycrystalline structure with various distinct peaks at different orientations. Scanning electron microscopy shows that surface morphology of ZnxCo1−xS films has a well-defined nanoparticles of different shapes and sizes which are uniformly distributed and are significantly transformed as a function of concentrations. The results demonstrate that the chemically deposited thin films can be engineered for a range of optoelectronic applications.

Photosystem I enhanced perovskite–Organic tandem solar cell efficiency

Tandem solar cells (TSC) have been introduced to better absorb the spectrum of sunlight and reduce optical loss. Among these, perovskite–organic tandem solar cells (P-OTSC) have emerged as a prominent topic over the last decade due to their complementary absorption spectrum. Additionally, incorporating diverse pigmented protein complexes in TSC fabrication is becoming more common. Natural chlorophyll-containing photosystems have garnered significant attention for their naturally solar-tuned absorption spectra. Photosystem I protein (PSI), is the most robust component of oxygenic photosynthesis and contains over 100 Chl a molecules/complex with two sharp absorbance peaks at 430 and 665 nm. PSI offers a second and complementary active layer because P-OTSCs often have a low extinction coefficient in the red wavelength region. In this research, the performance of P-OTSCs was enhanced by improving the absorption spectrum by utilizing an isolated plant PSI complex. The circuit current density (Jsc) increased from 14.23 mA/cm² to 14.95 mA/cm², and the power conversion efficiency (PCE) of P-OTSCs increased from 19.32 % to 20.24 %. We also observed that the external quantum efficiency (EQE) shows an apparent increase in the long wavelength region, reflecting the absorbance of light by PSI. This work is the first to report the integration of PSI into perovskite–organic tandem solar cells, and it motivates new design considerations that can further boost efficiency and utilize natural, earth-abundant pigment proteins.

Effect of Sulfuric Acid Immersion on Electrical Insulation and Surface Composition of Amorphous Carbon Films

Sulfuric acid is a concern for contacts within electronic devices, and the application of amorphous carbon films as thin electrical insulating coatings for small coils requires full investigation of its effects. Five types of amorphous carbon films were fabricated on Si substrates under different deposition conditions using vacuum coating systems. Based on their optical constants (ISO 23216:2021(E)), the films were classified into three types: hydrogenated amorphous carbon (a-C:H), polymer-like carbon (PLC), and graphite-like carbon (GLC). The structure, surface composition, and electrical insulation properties of the films were evaluated before and after immersion in sulfuric acid. Although the PLC and a-C:H showed progression of surface oxidation due to sulfuric acid immersion, none showed obvious changes in their structure or DC dielectric breakdown field strength due to sulfuric acid immersion, proving their stability. Furthermore, the PLC and a-C:H, which had a relatively low extinction coefficient, exhibited excellent insulation properties. Our results suggest that amorphous carbon films can be useful as thin insulating films for small coils that may come in contact with sulfuric acid. Our study offers a valuable tool for general users in the industry to facilitate selection of electrical insulating amorphous carbon films based on optical constants, such as extinction coefficients.

BF2‐Bridged Azafulvene Dimer‐Based 1064 nm Laser‐Driven Superior Photothermal Agent for Deep‐Seated Tumor Therapy

AbstractSmall organic photothermal agents (PTAs) with absorption bands located in the second near‐infrared (NIR‐II, 1000–1700 nm) window are highly desirable for effectively combating deep‐seated tumors. However, the rarely reported NIR‐II absorbing PTAs still suffer from a low molar extinction coefficient (MEC, ϵ), inadequate chemostability and photostability, as well as the high light power density required during the therapeutic process. Herein, we developed a series of boron difluoride bridged azafulvene dimer acceptor‐integrated small organic PTAs. The B‐N coordination bonds in the π‐conjugated azafulvene dimer backbone endow it the strong electron‐withdrawing ability, facilitating the vigorous donor‐acceptor‐donor (D‐A‐D) structure PTAs with NIR‐II absorption. Notably, the PTA namely OTTBF shows high MEC (7.21×104 M−1 cm−1), ultrahigh chemo‐ and photo‐stability. After encapsulated into water‐dispersible nanoparticles, OTTBF NPs can achieve remarkable photothermal conversion effect under 1064 nm irradiation with a light density as low as 0.7 W cm−2, which is the lowest reported NIR‐II light power used in PTT process as we know. Furthermore, OTTBF NPs have been successfully applied for in vitro and in vivo deep‐seated cancer treatments under 1064 nm laser. This study provides an insight into the future exploration of versatile D‐A‐D structured NIR‐II absorption organic PTAs for biomedical applications.

BF2-Bridged Azafulvene Dimer-Based 1064 nm Laser-Driven Superior Photothermal Agent for Deep-Seated Tumor Therapy.

Small organic photothermal agents (PTAs) with absorption bands located in the second near-infrared (NIR-II, 1000-1700 nm) window are highly desirable for effectively combating deep-seated tumors. However, the rarely reported NIR-II absorbing PTAs still suffer from a low molar extinction coefficient (MEC, ϵ), inadequate chemostability and photostability, as well as the high light power density required during the therapeutic process. Herein, we developed a series of boron difluoride bridged azafulvene dimer acceptor-integrated small organic PTAs. The B-N coordination bonds in the π-conjugated azafulvene dimer backbone endow it the strong electron-withdrawing ability, facilitating the vigorous donor-acceptor-donor (D-A-D) structure PTAs with NIR-II absorption. Notably, the PTA namely OTTBF shows high MEC (7.21×104 M-1 cm-1), ultrahigh chemo- and photo-stability. After encapsulated into water-dispersible nanoparticles, OTTBF NPs can achieve remarkable photothermal conversion effect under 1064 nm irradiation with a light density as low as 0.7 W cm-2, which is the lowest reported NIR-II light power used in PTT process as we know. Furthermore, OTTBF NPs have been successfully applied for in vitro and in vivo deep-seated cancer treatments under 1064 nm laser. This study provides an insight into the future exploration of versatile D-A-D structured NIR-II absorption organic PTAs for biomedical applications.

Layer-By-Layer Designed Spark-Type AuCuPt Alloy with Robust Broadband Absorption to Enhance Sensitivity in Flexible Detection of Estriol by a Lateral Flow Immunoassay.

Excessive intake of estrogen poses significant health risks to the human body; hence, there is a necessity to develop rapid detection methods to monitor its levels of addition. Gold nanoparticles (AuNPs), commonly utilized as colorimetric signal labels, find extensive application in lateral flow immunoassay (LFIA). However, the detection sensitivity of traditional AuNPs-LFIA is typically constrained by low molar extinction coefficients and reliance on a single signal. Herein, in this work, unique spark-type AuCuPt nanoflowers modified with tannic acid (AuCuPt@TA) were precisely designed by reasonable layer-by-layer element composition and green modification. The obtained AuCuPt displays robust broadband absorption spanning the visible to near-infrared spectrum, showcasing a notable molar extinction coefficient of 2.38 × 1012 M-1 cm-1 and a photothermal conversion efficiency of 48.5%. Based on this, selecting estriol (E3) as a model analyte, colorimetric/photothermal dual-signal LFIA (CLFIA and PLFIA) was developed. Limits of detection (LOD) of the CLFIA and PLFIA were achieved at 0.033 ng mL-1 and 0.021 ng mL-1, respectively, which represent a 9.3- and 14.6-fold improvement compared to the visual LOD of AuNPs-LFIA. Moreover, the application feasibility of the immunoassay was further evaluated in the milk and pork with satisfactory recoveries ranging from 86.21% to 117.91%. Thus, this work has enhanced the performance of LFIA for E3 detection and exhibited enormous potential for other sensing platform construction.

3D printed structures with a tailored refraction index fabricated with an acrylate resin modified by a conjugated polymer

Resins for 3D printing usually do not present suitable photoluminescence for application in optoelectronic devices. Herein, a conjugated polymer (PFeBSe) with luminescent and high refraction index properties was synthesized and used to modify an acrylate-based resin. This PFeBSe copolymer presents an ester-based side group that enhances the compatibility with the acrylate resin, resulting in a homogeneous polymeric blend. Further, the modified resin was employed with the 3D digital light processing (DLP) technique to produce luminescent guiding structures with a tailored refraction index. To maintain the processing parameters of the acrylate resin, the blending with the conjugated polymer was kept at a low concentration in the range of 5% to 15% (v/v). The blending changed the refraction index of the pristine acrylate from 1.49 to 1.51 (5% v/v) and 1.56 (15% v/v), respectively. Moreover, the resulting structures present a low extinction coefficient at the wavelength region above 600 nm. These characteristics enable the fabrication of structures with controllable forms and dimensions that can be used in the design of advanced sensors and optoelectronic devices.

Enhancing Persistent Luminescence through Synergy between Optimal Electron Traps and Dye Sensitization.

Due to their unique afterglow ability, long-wavelength-light rechargeable persistent luminescence (PersL) nanoparticles (PLNPs) have been emerging as an important category of imaging probes. Among them, ZnGa2O4:0.6% Cr3+ (ZGC) PLNPs have gained widespread recognition due to the ease of synthesis and uniform morphology. Unfortunately, the limited absorption arising from the low molar extinction coefficient of Cr3+ results in relatively low afterglow intensity and rapid decay after long-wavelength LED light irradiation. Herein, we discovered a strategy that boosting dye-sensitization performance was able to effectively amplify the PersL signal under white LED light. Specifically, Dil served as a highly efficient sensitizer for Cr3+, promoting the absorption of the excitation light. By adjusting the Pr dopant concentrations, ZGCP0.5 PLNPs with optimal trap densities were obtained, which showed the highest PersL intensity and dye-sensitized performance. Strikingly, ZGCP0.5-Dil PLNPs exhibited a 24.3-fold enhancement in intensity and a 2-fold prolongation of decay time over bare ZGC PLNPs through the synergy effect of optimal electron traps and dye sensitization. Photostable ZGCP0.5-Dil PLNPs enabled imaging of the HepG2 tumor and effectively guided tumor surgical resection verified by the H&E staining analysis. This strategy could be a significant reference in other dye-sensitization PLNPs to enhance longer-wavelength rechargeable PersL.

Optical constants of exoplanet haze analogs from 0.3 to 30 µm: Comparative sensitivity between spectrophotometry and ellipsometry

We report new optical constants (refractive index, n, and extinction coefficient, k) for exoplanet haze analogs from 0.3 to 30 µm. The samples were produced in a simulated N2-dominated atmosphere with two different abundance ratios of CO2 and CH4, using the PAMPRE plasma reactor at LATMOS. We find that our haze analogs present a significantly lower extinction coefficient in the optical and near-infrared (NIR) range compared to the seminal data obtained on Titan haze analogs. We confirm the stronger IR absorption expected for hazes produced in a gas mixture with higher CO2 abundances. Given the strong impact of the atmospheric composition on the absorbing power of hazes, these new data should be used to characterize early-Earth and CO2-rich exoplanet atmospheres. The data presented in this paper can be found in the Optical Constants Database. Using ellipsometry or spectrophotometry, the retrieved optical constants are affected by the sensitivity of the measurement and the accuracy of the calculations. A comparative study of both techniques was performed to identify limitations and better understand the discrepancies present in the previous data. For the refractive index n, errors of 1–3% are observed with both optical techniques and the different models, caused by the correlation with the film thickness. We find that UV-visible reflection ellipsometry provides similar n values, regardless of the model used; whereas the Swanepoel method on transmission is more subjected to errors in the UV. In the UV and mid-infrared (MIR), the different calculations lead to rather small errors on k. Larger errors of k arise in the region of weak absorption, where calculations are more sensitive to errors on the refractive index n.

Iminothioindoxyl Donors with Exceptionally High Cross Section for Protein Vibrational Energy Transfer.

Various protein functions are related to vibrational energy transfer (VET) as an important mechanism. The underlying transfer pathways can be experimentally followed by ultrafast Vis-pump/IR-probe spectroscopy with a donor-sensor pair of non-canonical amino acids (ncAAs) incorporated in a protein. However, so far only one donor ncAA, azulenylalanine (AzAla), exists, which suffers from a comparably low Vis extinction coefficient. Here, we introduce two novel donor ncAAs based on an iminothioindoxyl (ITI) chromophore. The dimethylamino-ITI (DMA-ITI) and julolidine-ITI (J-ITI) moieties overcome the limitation of AzAla with a 50 times higher Vis extinction coefficient. While ITI moieties are known for ultrafast photoswitching, DMA-ITI and J-ITI exclusively form a hot ground state on the sub-ps timescale instead, which is essential for their usage as vibrational energy donor. In VET measurements of donor-sensor dipeptides we investigate the performance of the new donors. We observe 20 times larger signals compared to the established AzAla donor, which opens unprecedented possibilities for the study of VET in proteins.

Iminothioindoxyl Donors with Exceptionally High Cross Section for Protein Vibrational Energy Transfer

AbstractVarious protein functions are related to vibrational energy transfer (VET) as an important mechanism. The underlying transfer pathways can be experimentally followed by ultrafast Vis‐pump/IR‐probe spectroscopy with a donor‐sensor pair of non‐canonical amino acids (ncAAs) incorporated in a protein. However, so far only one donor ncAA, azulenylalanine (AzAla), exists, which suffers from a comparably low Vis extinction coefficient. Here, we introduce two novel donor ncAAs based on an iminothioindoxyl (ITI) chromophore. The dimethylamino‐ITI (DMA‐ITI) and julolidine‐ITI (J‐ITI) moieties overcome the limitation of AzAla with a 50 times higher Vis extinction coefficient. While ITI moieties are known for ultrafast photoswitching, DMA‐ITI and J‐ITI exclusively form a hot ground state on the sub‐ps timescale instead, which is essential for their usage as vibrational energy donor. In VET measurements of donor‐sensor dipeptides we investigate the performance of the new donors. We observe 20 times larger signals compared to the established AzAla donor, which opens unprecedented possibilities for the study of VET in proteins.

Electrolyte design for reversible metal electrodeposition-based electrochromic energy-saving devices

Reversible metal electrodeposition (RME)-based electrochromic devices have been attracting significant research interest due to their merits of low cost, simple configuration, and high extinction coefficients. As the key component in the electrochromic system, RME electrolytes with various metal ions and additives have endowed the RME device with flexible functionalities in energy-saving applications such as energy-efficient displays, smart windows, and camouflages. However, it is still challenging to research a widespread commercial application before some critical issues can be solved such as poor reversibility, low optical memory of the mirror state, and slow switching speed. Here, we offer a critical review of the recent progress of RME electrochromic devices based on aqueous, organic, ionic liquid, and eutectic electrolytes. Furthermore, the main challenges and perspectives for RME electrolytes are highlighted and discussed.

The structural, optical and photovoltaic properties of Zn-doped MAPbI2Br perovskite solar cells.

The spin coating method was used to deposit MAPbI2Br films on FTO-glass substrates. Zn2+ (zinc) doping was used for these films at intensity rates of 2% and 4%, respectively. XRD analysis proved that MAPbI2Br films had a cubic structure and a crystalline character. 2% Zn doping into the MAPbI2Br film had a modest large grain size (38.09 nm), Eg (1.95 eV), high refractive index (2.66), and low extinction coefficient (1.67), according to XRD and UV-vis analyses. To facilitate and enhance carrier transit, at contacts as well as throughout the bulk material, the perovskite's trap-state densities decreased. The predicted MAPbI2Br valence and conduction band edges are -5.44 and -3.52, respectively. The conduction band (CB) edge of the film that was exposed to Zn atoms has been pressed towards the lower value, assembly it a better material for solar cells. EIS is particularly useful for understanding charge carrier transport, recombination mechanisms, and the influence of different interfaces within the device structure. Jsc is 11.09 mA cm-2, Voc is 1.09, PCE is 9.372% and FF is 0.777. The cell made with the 2% Zn doped into the MAPbI2Br film demonstrated a superior device.

Enhancement of telomerase extension via quadruple nucleic acid recycling to develop a novel colorimetric biosensing method for kanamycin assay

BackgroundColorimetric biosensors have important value for antibiotic residue testing. However, many previous methods were constructed based on the optical density change of certain unstable single-colored products with poor discrimination for visual measurements. Moreover, their low extinction coefficients usually result in low sensitivity of biosensors. In addition, many conventional signal amplification strategies often involve sophisticated nanomaterial preparation, inconvenient multi-step assay manipulation and limited signal amplification ability. Therefore, the development of new colorimetric biosensing strategies with excellent visual discrimination, high sensitivity and convenient manipulation is highly desirable. ResultsWe designed a target recycling accelerated cascade DNA walking amplification mechanism to trigger a telomerase extension-related enzymatic reaction, and developed a novel colorimetric biosensing strategy for kanamycin (Kana) assay. The target recycling was induced by an exonuclease III-assisted aptamer recognition reaction, which could also trigger the successive DNA walking at the streptavidin (SA)- and magnetic bead (MB)-based tracks. This not only caused the quantitative exposure of the telomeric substrate primers on MB surfaces but also released another strand to accelerate the SA-based DNA walking. By using the telomerase extension product to link numerous alkaline phosphatases and induce the plasmonic property change of gold nanobipyramids (Au NBPs), a colorimetric signal output strategy was constructed. This method could be applied for the high-resolution visual screening of Kana, and it also showed a very low detection limit of 17.6 fg mL−1 for assaying Kana over a wide, five-order-magnitude linear range. SignificanceThe quadruple nucleic acid recycling-enhanced telomerase extension resulted in the ultrahigh sensitivity of the method and also excluded the sophisticated manipulations involved in conventional biosensing strategies. The multiple enzyme catalysis-induced plasmonic property change of Au NBPs realized the stable and multicolor visual signal transduction. Together with its low cost, simple operation, high selectivity, excellent repeatability, and reliable performances, this method exhibits great potential for use in practical applications.

Efficient thermoelectric properties and high UV absorption of stable zinc-doped all-inorganic perovskite for BIPV applications in multiple scenarios

The widespread adoption of building integrated photovoltaics (BIPV) is vital in the transition from carbon-based energy systems to renewable energy. Traditional photovoltaic modules are difficult to meet the requirements of building materials. In this paper, all-inorganic perovskite zinc-doped CsPb0.875Zn0.125X3 (X = Cl, Br, and I) systems studied through first principles calculation. The results indicate that the doped materials have better structural and mechanical stability. Pugh's ratio is higher than 1.75, which has good ductility. CsPb0.875Zn0.125Cl3 has high mechanical strength, ensuring the load-bearing requirements. CsPb0.875Zn0.125I3 exhibits high compressibility and can be easily shaped according to specific requirements. This characteristic makes it highly suitable for applications in areas such as flexible photovoltaic buildings and flexible power generation. The low extinction coefficient and refractive index, ranging between 1.45 and 2.00, along with a transmittance of 88.7 % in the visible light range, indicate its potential for application in semi-transparent devices. The peak absorption coefficient of CsPb0.875Zn0.125Br3 reaches up to 6.11 × 105 cm−1 in the ultraviolet region, with a transmittance of 73 % lower than the other two. This makes it more suitable for building envelope structures. CsPb0.875Zn0.125Cl3 exhibits a peak value of the figure of merit at 300 K is 0.34, demonstrating application potential in building temperature difference power generation. CsPb0.875Zn0.125I3 ultra-thin monolayer has an average sound transmission loss greater than 2 dB, which has more sound insulation potential. This article provides a theoretical basis for the regional application of BIPV.

High extinction coefficient material combined with multi-line lateral flow immunoassay strip for ultrasensitive detection of bacteria.

Lateral flow immunoassay strips (LFIAs) are a reliable and point-of-care detection method for rapid monitoring of bacteria, but their sensitivity was limited by the low extinction coefficient of colloidal gold nanoparticles (Au NPs) and low capture efficiency of test-line. In this study, polydopamine nanoparticles (PDA NPs) were employed to replace Au NPs, due to their high extinction coefficient. And the amount of test-line was increased to 5 for further improving the efficiency of bacteria capture. Thus, under visual observation, the detection limits of PDA-based LFIAs (102 CFU/mL) were about 2 orders of magnitude lower than Au-based LFIAs (104 CFU/mL). Furthermore, the invisible signal could be collected by Image J and the detection limit can reach 10CFU/mL. The proposed test strips were successfully applied for the quantitative, accurate, and rapid screening of E. coli in food samples. This study provided a universal approach to enhance the sensitivity of bacteria LFIAs.

Photocatalytic oxygenation of sulfide using solar light and ingenious GQDs@AQ catalyst: Mechanistic and synthetic investigations.

The combination of excellent electronic properties and thermal stability positions orange-derived graphene quantum dots (GQDs) as promising materials for solar light-based applications. Researchers are actively exploring their potential in fields such as photovoltaics, photocatalysis, optoelectronics, and energy storage. Their abundance, cost-effectiveness, and eco-friendly nature further contribute to their growing relevance in cutting-edge scientific research. Furthermore, only GQDs are not much more effective in the UV-visible region, therefore, required band gap engineering in GQDs material. In this context, we designed GQDs-based light harvesting materials, which is active in UV-visible region. Herein we synthesized GQDs coupled with 2,6-diaminoanthrquninone (AQ), that is, GQDs@AQ light harvesting photocatalyst the first time for the oxidation of sulfide to sulfoxide under visible light. For the integrating reactions of sulfide in aerobic conditions under visible light by GQDs@AQ photocatalyst exhibit utmost higher photocatalytic activity than simple GQDs due to low molar extinction coefficient and slow recombination charges. The use of GQDs@AQ light harvesting photocatalyst, showed the excellent organic transformation efficiency of sulfide to sulfoxide with excellent yield (94%). The high efficiency and excellent yield of 94% indicate the effectiveness of GQDs@AQ as a photocatalyst for these specific organic transformations.

Violet phosphorus with high-index and low-loss: A promising candidate for nanophotonics applications

The recent synthesis and characterization of violet phosphorus (VP) demonstrate that it is the most stable allotrope of phosphorus, which could become a promising 2D layered semiconductor with potential applications in optoelectronic and electronic devices. However, experiments exploring the complex refractive index or permittivity have yet to be performed, hindering further application access. Due to the small size of the VP crystal sample available by the current growth method, the measurement for the complex refractive index is challenging. In this work, coherent acoustic phonon spectroscopy was performed first in the a–b plane using polarization-resolved pump-probe spectroscopy, revealing negligible anisotropy in the refractive index in the VIS–NIR regime (400–1000 nm). Then, the non-polarized reflectance spectra of VP films with different thicknesses on Si in the VIS–NIR regime were collected. The complex refractive index spectra were obtained by fitting the reflectance spectra with Fresnel's law considering multiple reflections in thin films. It was found that VP has high refractive indices and low extinction coefficients in the spectral range of 560–1000 nm, based on which a metasurface with VP nanodisks could achieve a high reflection band in the VIS–NIR regime by simulation. These results unveil the striking potential of VP for nanophotonics applications.

Enhancing the microstructural, optical, and tensile properties of the PVC‐PMMA blend film: The role of PbO nanoparticles incorporation

AbstractPVC‐PMMA and PVC‐PMMA‐PbO PNC films were prepared. HR‐TEM confirmed the nanoparticle structure of PbO, while XRD assured its purity, tetragonal structure, with crystallites measuring 35.71 nm. SEM showed the blend surface appeared smooth and homogenous with a fingerprint shape, and loading increased the surface roughness. PbO was reported to be evenly distributed across the blend surface. FTIR confirmed that all blend functional groups are present and the formation of hydrogen bonds between PVC and PMMA, besides the strong interactions between PbO and blend chains. Different optical constants were investigated using UV–vis‐IR spectroscopy. The transmittance of the blend was 81.99% and decreased to 48.14% after loading 4 wt.% PbO (at 500 nm). Loading causes an increase in absorption. The extinction coefficient shows low extinction coefficients (k < 10−6). Loading PbO narrowed the blend band gaps and increased the refractive index n. The carrier's concentration to the electron effective mass was reported. Optical conductivity, energy loss functions, and nonlinear optical parameters were also studied. Tensile properties revealed that loading increased Young's modulus, tensile strength, and elongation at break. The enhancements in optical and mechanical characteristics of PNC films illustrate the possibility of extending their applications to include the semiconductor, electronics, and optics industries.

Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): A DFT-based interrogation and investigation

Simultaneous enhancement in the fill factor (FF) and power conversion efficiency (PCE) is a crucial task for the development of photovoltaic (PV) devices. In addition, symmetrical acceptor molecules lack photo and thermal stability due to low extinction coefficient and dipole moment. Breaking of symmetry in typical fullerene-free acceptors brings high values of dipole moments along with crystalline features. In this regard, a series of new acceptor molecules have been designed by deep end-capped remodeling of the IPC-BEH-IC2F. Newly remodeled systems disclosed high values of electronic charge shifting and perfect molecular packing. The impact of symmetry breaking is examined through density functional theory (DFT) and time-dependent density functional theory (TDDFT) at CAM-B3LYP/6-311G(d,p) level. Photovoltaic and geometric aspects like frontier molecular orbitals (FMOs), excitation energy, open circuit voltage (Voc), FF%, and PCE have been computed theoretically. Reshaped systems expressed high mobilities of the electrons and holes towards the metal electrodes together with easy excitation of the exciton. High Voc enhances the FF% and PCE in the SGS-1 to SGS-4. Results of all analyses showed that SGS-1 to SGS-4 are well-designed systems for the development of the highly efficient active layer for OSCs.