UV-visible Region Research Articles

In situ fabrication of oxygen deficient Bi2MoO6/InVO4/CeVO4 dual S-scheme ternary heterostructure for robust photocatalytic H2 and H2O2 production

Mild in situ synthesis of ternary dual S-scheme heterostructure photocatalyst with high redox ability of photo-excitons is a pragmatic approach for achieving rapid activation of tenacious atmospheric molecules. In the present study, a series of Bi2MoO6/InVO4/CeVO4 ternary heterostructures were constructed by in situ deposition of Bi2MoO6 nanoplates over one pot synthesised InVO4/CeVO4 using a facile oil bath heating method. The as-synthesised heterostructure materials were comprehensively characterised to understand their structural, optical, electrochemical and morphological properties. The ternary heterostructure displayed a distinct morphology consisting of Bi2MoO6 nanoplates, CeVO4 nanosheets and InVO4 nanorods. The significant intergrowth among the constituent phases through the in situ coupling strategy also led to the construction of tight interfacial microscopic junctions. The important attributes of the ternary heterostructures included intense photon absorption in whole UV–visible region, drastic decrease in photogenerated charge recombination and higher excited state lifetime. Both InVO4 and CeVO4 individually as well as the ternary heterostructure contained surface oxygen vacancies that further promoted efficient charge separation and activation of atmospheric molecules. The optimised ternary photocatalyst displayed 2314 μmol/g/h H2 generation and 1700 μM/g/h H2O2 production which are 12–86 and 11–27 times higher than the pristine semiconductors, respectively. Detailed band position assessment and radical entrapment analysis suggested the occurrence of a dual S-scheme charge transfer mechanism that rationally accounted for the remarkable enhancement in the photocatalytic performance.

Exploring structural and optical properties of Cu-doped and Fe-doped sodium borate glasses

This study investigated the structural and optical properties of Cu-doped and Fe-doped sodium borate glasses. X-ray diffraction (XRD) patterns confirmed that both samples were amorphous, with no sharp peaks. However, differences in the width and center of the high-intensity humps suggested variations in atomic packing and field strength between the two samples. Fourier transform infrared (FTIR) spectra showed wider vibrational modes and stronger absorption in the Fe-doped sample, confirming its higher atomic packing and field strength. Luminescence spectra indicated that the Cu-doped sample had a higher ratio of Cu2+:Cu3+ than the Fe-doped sample of Fe2+:Fe3+, resulting in greater UV–visible region absorption. Optical parameters such as absorbance, transmittance, and reflectance supported these findings, with the Fe-doped sample exhibiting higher absorbance band edges. Quality factor (Q.F.) analysis revealed that the Fe-doped sample had a larger Q.F. than the Cu-doped sample, indicating lower energy losses. Furthermore, the optical conductivity of both samples increased with photon energy, with the Cu-doped sample dominating in all energy regions. Finally, both samples exhibited high effective atomic numbers, suggesting potential applications in radiation shielding, with the Cu-doped sample having a wider radiation shielding window. Finally, the findings unique structural and optical properties suggests the Cu-doped and Fe-doped sodium borate glasses to a lot of potential applications in various fields including radiation shielding, optics, electronics, and energy storage.

Impact of oxygen vacancy on luminescence properties of dysprosium-doped zinc oxide thin films

Pristine and dysprosium-doped ZnO thin films, highly c-axis oriented, were grown on a c-Al2O3 substrate using the pulsed laser deposition technique. During the deposition process, the growth was impacted by changes in the oxygen partial pressure. The structural, optical, and compositional properties of the pristine and dysprosium-doped ZnO thin films were systematically characterized using various state-of-the-art experimental techniques. The crystallinity associated with these films was observed to be highly dependent on the oxygen partial pressure maintained during the growth process. An average optical transparency of more than ∼90% in the visible spectral range (i.e., 400–800 nm) was observed for all specimens. For doped specimens, expected intra-4fn emissions of (dysprosium) Dy3+ ions that emanated from the 4F9/2 energy state were observed in room-temperature photoluminescence spectra under direct excitation. The Jacobian-transformed wavelength-to-energy plot for Dy-doped ZnO thin films in the UV-Visible region revealed intriguing findings. Specifically, it depicted a prominent peak at 2.82 eV, indicative of the energy state of Dy3+ ions, alongside intense band-edge emission and various defect-related emissions. The intensity of these transitions was observed to depend on the oxygen partial pressure kept during deposition. An x-ray photoelectron spectroscopy analysis of the doped specimen confirmed the +3 oxidation state of dysprosium into the ZnO matrix. These results provide a promising approach for controlling the doping and growth strategy of Dy-doped ZnO thin films, thereby opening up a wide range of applications and enhancement for next-generation optoelectronic devices.

Field Detection of Uranyl in Coastal Water of China Using a Portable Device via DNA Photocleavage.

The urgent need for field detection of uranium in seawater is 2-fold: to provide prompt guidance for uranium extraction and to prevent human exposure to nuclear radiation. However, current methods for this purpose are largely hindered by bulky instrumentation, high costs of developed materials, and severe matrix interferences, which limit their further application in the field. Herein, we demonstrated a portable and label-free strategy for the field detection of uranyl in seawater based on the efficient photocleavage of DNA. Further experiments confirmed the generation of ultraviolet (UV) light-induced reactive oxygen species (ROS), such as O2•- and •OH, which fragmented oligomeric DNA in the presence of uranyl and UV light. Detailed studies showed that DNA significantly enhances uranyl absorption in the UV-visible region, leading to the generation of more ROS. A fluorescence system for the selective detection of uranyl in seawater was established by immobilizing two complementary oligonucleotides with the fluorescent dye SYBR Green I. The strategy of UV-induced photocleavage offers high selectivity, excellent interference immunity, and high sensitivity for uranyl, with a detection limit of 6.8 nM. Additionally, the fluorescence can be visually detected using a 3D-printed miniaturized device integrated with a smartphone. This method has been successfully applied to the on-site detection of uranyl in seawater in 18 Chinese coastal cities and along the coast of Hainan Island within 3 min for a single sample. The sample testing and field analysis results indicate that this strategy has promising potential for real-time monitoring of trace uranyl in China's coastal waters. It is expected to be utilized for the rapid assessment of nuclear contamination and nuclear engineering construction.

Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations.

This study investigates the impact of arsenic doping on the optical characteristics and electronic structure of zigzag (8, 0) and armchair (4, 4) gallium phosphide nanotubes using first-principles calculations based on the GaP1-xAsx system, where x = 0, 0.25, 0.5, 0.75, and 1. The electronic calculations showed that doping more arsenic atoms reduces the energy band gap for zigzag and armchair GaPAs nanotubes. PDOS analysis indicates that Ga-4p and P-3p orbitals play a significant role in determining the electronic properties of the GaP nanotube. The dominance of Ga-4p and P-3p orbitals in both the valence and conduction bands indicates their importance across the energy spectrum of the material. The complex dielectric function and absorption coefficient of zigzag and armchair GaP1-xAsx nanotubes are calculated for incident radiation with energies ranging from 1 to 6.2eV. Optical results revealed that both zigzag and armchair GaPNTs exhibit strong absorption in the UV-visible regions due to electronic transitions between different Van Hove singularities. Also, due to quantum confinement effects, pure zigzag gallium phosphide nanotube exhibited two absorption edges at wavelengths (273 and 375nm). These edges stand from the energy level's quantization in the nanotube construction, affecting the absorption characteristics. Substitutional doping by arsenic atoms changes the absorption edge to the long wavelengths due to decreased bandgap energy. Investigating electronic structures and optical properties of nanotubes proposes several advantages, such as understanding the doping effects on the nanotube structure and contributing to the direction of the experimental studies. These computational studies play a key role in developing the applications of nanomaterials. Calculations of density functional theory (DFT) are achieved via the SIESTA package. SIESTA is a powerful and effective tool for executing DFT calculations on a large system of atoms. It generates numerous output files covering detailed information about the electronic structure, optical properties, total energy, optimized geometry, and other computed properties. The generalized gradient approximation GGA with Perdew-Burke-Ernzerhof PBE functional was used. A vacuum region of 10 A0 was applied to avoid the interactions of adjacent nanotubes.

Spectral properties and photophysical processes of triphenylamine-porphyrin-pyrimidine triads

Porphyrins have attracted considerable attention as an important family of photosensitizers used for dye-sensitized solar cells (DSSCs). In this work, a novel triphenylamine-porphyrin-pyrimidine triad with a triple bond linkage was synthesized and characterized. The sensitizer presents broad absorption in solution and on TiO2 films across the UV-Vis region benefiting from the extended conjugation. The acetenyl [Formula: see text]-conjugated bridge stimulates the photoinduced electron transfer (PET) process and brings a charge-separated state lifetime of around 4 μs. DSSC devices based on the sensitizer achieve a power conversion efficiency (PCE) of 3.77% thanks to the prolonged charge-separated state lifetime and suppressed charge recombination. The understanding of the structural, optical, and electrochemical properties of triphenylamine-porphyrin-pyrimidine triads provides new insights into the rational design of porphyrin sensitizers for various applications.

Structural, optical, second harmonic, and mechanical studies on zinc chloride added alpha-glycine crystals

The slow evaporation solution method was employed to synthesize and crystallize zinc chloride doped α-glycine (ZCAG) single crystals. The single crystal X-ray diffraction studies of pure α-glycine single crystals revealed that the structure belong to primitive monoclinic lattice. Powder X-ray diffraction studies of ZCAG showed the well-defined sharp peaks and formation of centrosymmetric structure with space group P21/n. The increase in lattice volume of ZCAG suggested that the access of zinc chloride into the α-glycine crystal and the entry of zinc chloride to the α-glycine crystal was also established from the energy-dispersive X-ray analysis. Fourier transform infrared spectrum of ZCAG revealed that the functional groups of α-glycine was not transformed due to the introduction of zinc chloride into the lattice. The optical transparency of ZCAG was observed in the UV–visible region, and it exhibited a superior transmittance in the visible region. Energy bandgap value was determined and found to changes while increasing the dopant concentration. An emission peak was observed in the violet region from the photoluminescence spectra. The centrosymmetric ZCAG exhibited second harmonic generation efficiency of 1.44 times higher than standard potassium dihydrogen phosphate, possibly due to local non-centrosymmetry in the lattice, which is further augmented by lattice distortion induced by the dopant. Low dielectric constant and loss of the grown ZCAG crystals showed the remarkable application of non-linear optical. The Meyer index indicates that the grown ZCAG are categorized as soft materials.

Enhanced photoelectrochemical water splitting and photocatalytic decomposition performance of visible light active MgMnO3 perovskite nanostructure

Clean energy production and environmental remediation are imperative for sustainable future. Specially, exploration of multifunctional catalyst, for production of low-cost and eco-friendly hydrogen (H2) fuel as well as efficient decomposition of emerging pollutants are certainly needed. This study investigates magnesium manganese oxide (MgMnO3), a perovskite oxide, synthesized by simple citrate sol–gel technique, and its structural, morphological, optical, and photoelectrochemical properties were analyzed for the photodegradation of ciprofloxacin (CIP) antibiotic, methylene blue (MB) dye, and photoelectrochemical (PEC) water splitting. The cubic spinel crystal structure of MgMnO3 was confirmed through powder X-ray diffraction (XRD) analysis. FE-SEM images of the MgMnO3 material revealed a cauliflower-like morphology, consisting of an assembly of microspherical grains of varying sizes. UV–Vis spectroscopy exhibited broad absorption in the UV–Visible region, and the Tauc plot estimated a band gap of 1.54 eV. The MgMnO3 catalyst showed 88% and 96% for photodecomposition of CIP (10 mg/L) and MB (10 mg/L), respectively, using 35 mg and 30 mg of catalyst quantity over 90 min. In addition, MgMnO3 photoelectrode showcases superior photoelectrochemical behavior, exhibiting maximal photocurrent density of 13.21 mA cm−2 measured at 1.2 V vs. RHE and achieving a solar-to-hydrogen conversion efficiency of 2.45% compared to MgO and MnO2 photoelectrode. EIS measurements of MgMnO3 show enhanced charge transfer and recombination kinetics. Notably, the MgMnO3 electrode reveals outstanding photoelectrochemical durability, maintaining its stability even after continuous illumination for 9 h. Improved PEC properties could be attributed to wider light absorption, enhanced photo-induced charge-separations, and electron mobility. Thus, present study established an efficient and enduring multifunctional catalyst, catering photocatalytic degradation and PEC H2 generation.

Label-Free Tracking of Hepatitis B Virus Core Protein Capsid Assembly in Real-Time Using Protein Charge Transfer Spectra.

Hepatitis B virions are double-shelled particles, with a diameter of 40-42 nm, consisting of a nucleocapsid called the HBV core protein (HBV Cp). It is an ordered assembly of 90-120 homodimers arranged in an icosahedral symmetry. Both the full-length HBV Cp and the first-149 residue domain, HBV Cp149, can spontaneously assemble in vitro into capsids with 120 Cp dimers (T = 4) or 90 Cp dimers (T = 3), triggered by high ionic strength of 0.25-0.5 M NaCl. The assembly disassembly of HBV Cp149 capsids are generally studied by light scattering, size-exclusion chromatography, atomic force microscopy, transmission electron microscopy, and other high-end expensive techniques. Here, we report a simple, yet robust, label-free technique exploiting protein charge transfer spectra (ProCharTS) to monitor the capsid assembly in real-time. ProCharTS absorption in the near UV-visible region (250-800 nm) arises when photoinduced electron transfer occurs from HOMO of COO- in glutamate (donor) to LUMO of NH3+ in lysine or polypeptide backbone (acceptor) of the protein. Alternatively, it can also occur from polypeptide backbone (donor) to acceptor in arginine, histidine, or lysine cation. ProCharTS is observed profusely among proximal charge clusters in folded proteins. Here, we show that, ProCharTS absorption among growing HBV capsids is amplified when HBV Cp homodimers assemble, generating new contacts among charged residues in the dimer-dimer interface. We notice a time-dependent sigmoidal increase in ProCharTS absorbance and luminescence during capsid formation in comparison to pure dimers. Additionally, a combined approach of anisotropy-based fluorescence assay is reported, where an increased fluorescence anisotropy was observed in capsids as compared to native and unfolded dimers. We conclude that ProCharTS can serve as a sensitive label-free tool for rapid tracking of capsid assembly in real-time and characterize the assembled capsids from dimers.

One-step facile fabrication of PDA@MCE for high efficiency seawater desalination

A variety of photothermal materials have been developed and applied in photothermal seawater desalination. As a conjugated polymer, Polydopamine (PDA) has excellent light absorption properties in the UV–visible region, and is widely used as a solar energy material. In this work, Polydopamine-mixed cellulose membrane (PDA@MCE) with Janus structure was prepared by a one-step method for water evaporation at the interface between PDA and mixed cellulose membrane (MCE). PDA@MCE has good thermal stability. When the reaction time is 6 h, the evaporation rate of the composite is twice that of MCE, and the photothermal conversion efficiency is about 62 %. PDA@MCE, as a kind of photothermal material with simple preparation method and friendly to the environment, has excellent application potential in solar driven interfacial water evaporation.

Primary processes of the archetypal model complex azido(porphinato)iron(III) from ultrafast vibrational-electronic spectroscopy.

Azidoiron complexes serve as valuable photochemical precursors for catalytically active species containing high-valent iron. In bioinorganic chemistry, azido(tetraphenylporphinato)iron(III), i.e., [FeIII(tpp)(N3)] with tpp = 5, 10, 15, 20-tetraphenylporphyrin-21, 23-diido, constitutes the archetypal model system that was used to access for the first time the terminal nitridoiron core, FeV ≡ N, in the biomimetic redox-non-innocent ligand environment. So far, the light-induced dynamics leading to the oxidation of the metal and the release of dinitrogen from the N3-ligand have only been studied for precursors featuring redox-innocent auxiliary ligands that simplify the electronic structure change accompanying the photo-transformation. Here, we monitored the primary events of the above paradigmatic complex, following its optical excitation in the ultraviolet-to-visible spectral range using femtosecond spectroscopy with probing in both the UV-vis and mid-infrared regions. Following ultrafast Soret-excitation at 400nm, the complex relaxes to the lowest excited sextet state by a first internal conversion in less than 200fs. The excited state then undergoes vibrational relaxation on a time scale of roughly 2ps before internally converting yet again to recover the sextet electronic ground state within 19.5ps. Spectroscopic evidence is obtained neither for a transient occupation of the energetically lowest metal-centered state, 41A1, nor for vibrational relaxation in the ground-state. The primary processes seen here are thus in contrast to those previously derived from ultrafast UV-pump/vis-probe and UV-pump/XANES-probe spectroscopies for the halide congener [FeIII(tpp)(Cl)]. Any photochemical transformation of the complex arises from two-photon-induced dynamics.

Synthesis and characterization of bio‐based poly(urethane‐urea) nanocomposite coatings employing cellulose nanocrystals incorporated by two different routes

AbstractDuring the last decades, the interest in the development of materials fully or partially biobased has increased. Polyurethanes are extensively used in a wide range of industries because of their versatility. The present work explores the synthesis of partially biobased poly(urethane‐urea) (PUU) composites employing soy‐based polyol (SPO) and cellulose nanocrystals (CNC). The latter were incorporated during the synthesis (in‐situ) or after the synthesis (ex‐situ). The possibility of a technological application as coatings was investigated for the designed materials. Polycaprolactone diol was used as a soft segment due to high functionality of the soy‐based polyol. The physicochemical, thermal and mechanical properties of the prepared matrices were analyzed. Poly(urethane‐urea)s containing up to 20% by weight of biobased polyol showed coating application potentiality. Compared to a polycaprolactone‐based polyurethane, the utilization of the bioprecursor enhanced light absorption in the UV–Vis region. In addition, partially biobased systems showed better mechanical resistance (Young's modulus increased up to 6 times) and hydrophobicity (sweeling decreased from 60 to 8 per cent by weight). Incorporation of cellulose nanocrystals affected primarily the physicochemical and rheological properties of dispersions. Regarding coating properties, nanocrystals utilization complemented the soy‐based polyol improving the performance of the films. Furthermore, the incorporation route affected the dispersions and films properties.Highlights SPO was incorporated up to 20 per cent by weight in PUU composites. Higher SPO contents improved UV–Vis absorption and tensile strength of films. Films were less hydrophilic as more SPO was incorporated. The CNC‐reinforcement was complementary to the utilization of the SPO. CNC incorporation route affects properties and performance of the coatings.

Investigation of electrostatic interactions in laponite-polyacrylic acid nanocomposites

Nanocomposites provides a unique opportunity to enhance thermal, mechanical, and waterproof resistance properties of polymer. The effectiveness of these enhancements typically depends on the optimal dispersion and interaction of nanofillers within the polymer matrix. The primary objective of this study is to provide direct chemical evidence for electrostatic interactions between Laponite nanofiller and polyacrylic acid. Samples were prepared by mixing Laponite dispersion and aqueous polyacrylic acid (PAA) that were adjusted to various pH conditions. We observed, an IR peak shift in the carbonyl peak of PAA and Si–O peak of Laponite to lower wave number in nanocomposite, with the maximum shift at pH 7. UV–Vis results also showed a hypsochromic shift in the carbonyl peak of PAA due to the interaction with Laponite. The extent of peak shift in IR, and UV–Vis region for the PAA-Laponite dispersion was found to be influenced by the molar mass of PAA used in the formulation of Laponite-PAA nanocomposite and pH of the medium. These results along with zeta potential measurements strongly suggest that electrostatic forces are in play between deprotonated PAA and the positively charged rim of Laponite in promoting electrostatic interactions between Laponite and PAA. The findings of the study can have a strong bearing on the design of next generation high performance coatings, sealants, and adhesives.

Study of surface structure and interfacial effects on optical and magnetic properties of un-doped and Si-doped hematite films

Thermal evaporation technique has been used to synthesize the α-Fe2O3 (hematite) and Si-doped hematite films on three different substrates (SiO2/Si, Al2O3 and quartz). The post-deposition heat treatment at 800 °C has further improved the crystalline nature of the films. Rutherford backscattering spectroscopy has provided information for surface elemental composition and depth profile. Raman spectra have supported the formation of rhombohedral phase and inter-layer diffusion between substrate and films. The x-ray photoelectron spectroscopy has confirmed the mixed-valence oxidation states for Fe ions and +4 state for the Si ions in Si-doped hematite films. The optical reflectance spectra in the UV–Visible region indicated contributions from the films and film-substrate interface. The Si-doping has enhanced soft ferromagnetic properties in the hematite film with noticeable decrease of the magnetic coercivity and increase of the magnetic moment. The films showed blocking of magnetization at lower temperatures, typically below 125 K, and a wide thermomagnetic irreversibility between zero-field cooled and field cooled magnetization curves. The modified surface chemical structure, ferromagnetism and optical properties in the Si doped hematite films promise their potential applications in spintronics.

Luminescent Alendronic Acid-Conjugated Micellar Nanostructures for Potential Application in the Bone-Targeted Delivery of Cholecalciferol

Vitamin D, an essential micronutrient crucial for skeletal integrity and various non-skeletal physiological functions, exhibits limited bioavailability and stability in vivo. This study is focused on the development of polyethylene glycol (PEG)-grafted phospholipid micellar nanostructures co-encapsulating vitamin D3 and conjugated with alendronic acid, aimed at active bone targeting. Furthermore, these nanostructures are rendered optically traceable in the UV–visible region of the electromagnetic spectrum via the simultaneous encapsulation of vitamin D3 with carbon dots, a newly emerging class of fluorescents, biocompatible nanoparticles characterized by their resistance to photobleaching and environmental friendliness, which hold promise for future in vitro bioimaging studies. A systematic investigation is conducted to optimize experimental parameters for the preparation of micellar nanostructures with an average hydrodynamic diameter below 200 nm, ensuring colloidal stability in physiological media while preserving the optical luminescent properties of the encapsulated carbon dots. Comprehensive chemical-physical characterization of these micellar nanostructures is performed employing optical and morphological techniques. Furthermore, their binding affinity for the principal inorganic constituent of bone tissue is assessed through a binding assay with hydroxyapatite nanoparticles, indicating significant potential for active bone-targeting. These formulated nanostructures hold promise for novel therapeutic interventions to address skeletal-related complications in cancer affected patients in the future.

Crystal structures and photoluminescence properties of undoped and Fe3+ doped Li2Ba3(P2O7)2 pyrophosphate nanopowders

Undoped and Fe3+ doped Li2Ba3(P2O7)2 pyrophosphate nanopowders were produced by a solid-state reaction process. The prepared samples underwent characterizations using XRD, SEM with EDS, HR-TEM with SAED, FTIR, Raman, UV-Vis, EPR and PL techniques. The XRD analysis confirms the orthorhombic crystal structure of the prepared samples and unit cell parameters were evaluated. The samples exhibited stone-like structures with low aggregation based on the micrographs obtained from SEM and HR-TEM images. Additionally, the grain and particle sizes of the powder samples were evaluated. The elements Li, O, P, Ba and Fe were confirmed to be present in the produced samples by EDS spectra. FT-IR and Raman spectral investigation revealed the fundamental vibrational and bending modes of various phosphate groups. The energy bands, identified as characteristic bands of Fe3+ ions, were produced in the UV–visible region of the optical absorption spectrum for the doped sample. The crystal field and inter-electronic parameters (Dq = 915, B = 700 and C = 2715 cm−1) were also evaluated. Furthermore, the refractive index and metallization criteria properties were calculated using energy bandgap values of 4.46 and 4.38 eV of the produced samples. The doping of Fe3+ ions led to a reduction in the bandgap energy, resulting in a red-shift. A resonance signal was observed in the EPR spectrum at g = 2.05, which can be ascribed to iron ions entering the host lattice at a distorted octahedral symmetry sites and this was also supported by optical absorption studies. The produced sample showed emission peaks at 354, 440 and 530 nm in the ultraviolet, blue and green regions of its photoluminescence spectrum. Photometric parameters, such as CCT, CRI and CIE chromatic coordinates, reveal that the prepared samples could bee used in LEDs applications. This work offers novel visions into diphosphate compounds doped with transition metal ions.

Comparative theoretical studies of BAs, AlAs, BBi and BSb compounds using density functional theory

A comprehensive investigation was conducted to analyze the physical properties, including electronic structure, optical characteristics, and thermoelectric properties, of four zinc blend structures: BAs, AlAs, BBi, and BSb. This analysis utilized first-principles calculations based on Density Functional Theory (DFT) and Boltzmann transport theories, implemented in the WIEN2K simulator program. The compounds examined displayed intriguing electronic and optical properties, such as low indirect band gaps of 0.726, 1.888, 0.867, and 1.51 eV for AlAs, BAs, BBi, and BSb, respectively. Moreover, these compounds exhibited high absorption in the UV–Visible region. Among the four compounds studied, BAs demonstrated exceptional structural stability due to its high bulk modulus and negative formation energy. The thermoelectric study revealed that the Seebeck coefficient decreased with increasing temperature, while the figure of merit was proportional to temperature enhancement. This behavior suggests that the investigated materials hold promise for applications in visible-light solar cell devices.

Hot carrier relaxation dynamics of an aza-covalent organic framework during photoexcitation: An insight from abinitio quantum dynamics.

In order to develop an efficient metal-free solar energy harvester, we herein performed the electronic structure calculation, followed by the hot carrier relaxation dynamics of two dimensional (2D) aza-covalent organic framework by time domain density functional calculations in conjunction with non-adiabatic molecular dynamics (NAMD) simulation. The electronic structure calculation shows that the aza-covalent organic framework (COF) is a direct bandgap semiconductor with acute charge separation and effective optical absorption in the UV-visible region. Our study of non-adiabatic molecular dynamics simulation predicts the sufficiently prolonged electron-hole recombination process (6.8 nanoseconds) and the comparatively faster electron (22.48ps) and hole relaxation (0.51ps) dynamics in this two-dimensional aza-COF. According to our theoretical analysis, strong electron-phonon coupling is responsible for the rapid charge relaxation, whereas the electron-hole recombination process is slowed down by relatively weak electron-phonon coupling, relatively lower non-adiabatic coupling, and quick decoherence time. We do hope that our results of NAMD simulation on exciton relaxation dynamics will be helpful for designing photovoltaic devices based on this two dimensional aza-COF.

Local surface plasmon contrast between liquid and solid Ga nanostructure：strong shape dependence and small size effect

Gallium (Ga) is highly valuable as an “active" plasmon in nanooptics due to its low melting point. We numerically investigate the surface plasmon difference between liquid and solid states for spherical and cylindrical Ga nanostructures. In the deep UV–visible region, it is found that the liquid Ga nanostructures can exhibit more pronounced plasmon than the solid, and very high liquid-solid optical contrast is achieved in cylindrical Ga nanostructures. However, for spherical Ga particles in vacuum, the liquid-solid optical contrast is very low, and only extremely small Ga spheres have high liquid-solid optical contrast. In order to achieve high liquid-solid optical contrast, an appropriately large aspect ratio or small size of Ga nanostructures is required.The research will promote the fundamental understanding of the surface plasmon of liquid and solid Ga, and be important for optical sensing, phase-change optical storage and high-contrast optical switches.

Low Bandgap Organic Semiconductors for Photovoltaic Applications

Photovoltaic is one of the best low-cost alternative energy sources. In this paper, organic semiconductors were explored as light harvesters due to their extraordinary properties, but initially, the scientific community focused on synthesizing the large bandgap organic semiconductors, which were unsuitable for photovoltaic applications. Wide bandgap organic semiconductors can capture light only from the UV–Vis region of the solar spectrum, thus showing solar cells’ power conversion efficiency (PCE) of less than 5%. By reducing the bandgap, organic semiconductors can show good compatibility with the air mass (AM) of 1.5 solar spectrums. So, the attention came toward synthesizing low bandgap semiconductors, which led to the enhancement of PCE from 5% to 17%. This review summarizes the overall development of the last 15 years in the field of organic photovoltaic semiconductors. The significant parameters in organic semiconductors are their bandgap, the position of the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) that can easily be tuned chemically by molecular designing. One of the issues in organic photovoltaic solar devices is the need for absorbers with a narrow bandgap to maximize power conversion efficiencies to a great extent. Moreover, several factors, such as conjugation length, bond length alteration, intermolecular interaction, donor–acceptor charge transfer, planarity, and physical states, are responsible for tuning the bandgap. This review also classifies low bandgap semiconductors based on the core skeleton with their bandgaps, structures, and power conversion efficiencies.