Visible Region Research Articles

Tuning Electronic and Proton Transfer Properties on Amino-Functionalized Co-Based MOF for Efficient Photocatalytic Hydrogen Evolution.

Efficient hydrogen (H2) production through photocatalytic water splitting was achieved by using an amino-functionalized azolate/cobalt-based metal-organic framework (MOF). While previous reports highlighted the amino group's role only as a substituent group for enabling light absorption of MOFs in the visible region, our present study revealed its dual role. The amino substituent not only acts as an electron donor to increase the electron availability at the active Co sites but also provides hydrogen-hopping sites within the pore channel, facilitating proton (H+) diffusion along the framework. This dual functionality significantly boosts the performance of this Co-MOF as a hydrogen evolution cocatalyst. When combined with fluorescein and triethylamine as the photosensitizer and sacrificial agent, respectively, the Co-MOF achieved a remarkable H2 production rate of 27 mmol g-1 over 4 h. Notably, this performance surpasses those of benchmark platinum (Pt) and titanium dioxide (TiO2) cocatalysts.

Ag nanoparticles at p-Si/ MAPbI3 perovskite interface: improved photo responsivity and response speed in photodetection

Although enhanced performances of photovoltaic devices by embedding metal nanoparticals in charge transport layer, doping into active layer bulk, decorating the active layer surface, and inserting at the interface between semiconductor and the electrode were reported, the effect of incorporating metal NPs at the interface of single crystal semiconductor and perovskite is rarely tackled. Herein the effects of incorporating Ag nanoparticals (AgNPs) at p-Si/MAPbI3 perovskite interface on the photodiode performances were investigated. The results showed that compared with reference device (without AgNPs) the photoresponsivity of the device incorporating AgNPs is greatly improved with the exception for light with wavelengths fall in the spectral range where AgNPs have strong optical absorption. This effect is extremely significant for relatively shorter wavelengths in visible region, and a maximal improvement of around 10.6 times in photoresponsivity was achieved. The physical origin of the exception for spectral range that AgNPs have strong optical absorption is the cancelation of scatter resulted enhancement through AgNPs by band-to-band absorption resulted reduction of photocurrent, in which the generated electron has energy near the fermi level and the hole has large effective mass, which relax by nonradiative recombination, thus making not contribution to the photocurrent. More importantly, the AgNP decorated device showed much faster photo response speed than reference device, and a maximal improvement of around 7.9 times in rise and fall time was achieved. These findings provide a novel approach for high responsive and high speed detection for weak light.

Study of electronic, mechanical, optical, and thermoelectric properties of stable double perovskites Cs2K(Ga/In)I6 for solar cells renewable energy

Double perovskites are exceptional materials for thermoelectric and optoelectronic applications in pursuing green energy. In this study, a comprehensive analysis of Cs2K(Ga/In)I6 has been conducted, focusing on its mechanical, electronic, optical, and thermoelectric properties by using wien2k, BoltzTraP, ShengBTE, and Phonopy codes. The stability of these compounds has been ensured by considering the tolerance factor, formation energy, phonon spectra, and elastic constants. The elastic and thermophysical properties, including ductility, anisotropy, Debye temperature, and melting temperature, are reported to be noteworthy. The band gaps of Cs2K(Ga/In)I6, measured to be 1.92 and 2.08 eV, indicate the presence of absorption bands in both the visible and ultraviolet regions. Significant absorbance, polarization, low optical reflectivity, and energy loss have been discussed in relation to photovoltaic applications. In addition, the transport characteristics are examined by analyzing the Seebeck coefficient and thermal and electrical conductivities. Due to their high figure of merit and exceptionally low lattice thermal conductivity at room temperature, these materials are highly recommended for thermoelectric generators.

Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region

ContextThe DFT-calculated ultraviolet/visible properties of 11 different Cu(β-diketonato)2 complexes are presented. The selected β-diketonato ligands on the Cu complex contain none, one or two aromatic rings. The experimentally measured absorbance maxima range of the ultraviolet/visible is observed at 295–390 nm, and the calculated range is 302–425 nm, for the 11 complexes in this study. More aromatic rings on the ligand lead to bathochromic shifts of the experimentally measured absorbance maxima from the ultraviolet towards the visible region. Absorbance maxima of the Cu(β-diketonato)2 complexes with no aromatic rings on the ligand are found to be predominantly ligand-to-metal charge transfer excitations, whereas introducing one or two aromatic rings shifts the excitations to predominantly ligand-to-ligand charge transfer.MethodsDFT calculations were conducted on the neutral molecules with multiplicity 2, using the PBEh1PBE functional and the aug-cc-pVDZ basis set as implemented in the Gaussian 16 package. The selected solvent was acetonitrile, the solvent in which most of the experimental UV/Vis are reported. The molecules were all optimized in the solvent phase, using the IEFPCM. The initial coordinates for the compounds were generated using Chemcraft.HighlightsTDDFT of 11 different Cu(β-diketonato)2 complexes follow the experimental trend.Aromatic rings on the ligand lead to Bathochromic shifts of UV/Visible spectra.No aromatic rings on the ligand lead to ligand-to-metal charge transfer excitations.Aromatic rings on the ligand lead to ligand-to-ligand charge transfer excitations.Graphical abstractBathochromic shifts in eco-friendly Cu(β-diketonato)2.

Infrared optical spectra of a silicene quantum dot modulated by spin-orbit coupling and uniaxial strain

Abstract We theoretically study the electronic structure and light absorption spectra of a triangular silicene quantum dot (TZSQD) modulated by spin-orbit coupling (SOC) and the uniaxial strain from a symmetry point of view. After considering the SOC, the symmetry of the system decreases and the degenerate energy level split, creating the absorption peaks in the far infrared region and some multimodal structures in the near-infrared region and visible region. In addition, the intensity of the SOC also affects the degree of splitting of the energy levels, which makes the absorption peaks in the far infrared region are blueshifted to the mid-infrared region, and absorption edge in the near infrared region is redshifted to the mid-infrared region. We also find that when a uniaxial strain and SOC coexist at the same time, the symmetry of the system is further reduced, and the number of absorption peaks is increased. Moreover, the uniaxial strain intensity can efficiently regulate the frequency position of the absorption edge in the near-infrared region, and make its spectral range greatly expanded.

Ab-initio investigation of the structural, mechanical, electronic, thermodynamic and optical properties of V2FeNiGe2 and Hf2FeNiSb2 double half-Heusler compounds

In the present work, using ab-initio density-functional theory methods based on the Quantum ESPRESSO package, we have investigated the structural, elastic, electronic and optical properties of 18–electron V2FeNiGe2 and Hf2FeNiSb2 double half-Heusler alloys. The calculated elastic properties suggest a ductile behavior with metallic bonding for V2FeNiGe2 and a brittle behavior with covalent bonding for Hf2FeNiSb2. The thermodynamic properties (Debye temperature, melting temperature) are also predicted and discussed for the studied alloys. The alloys are found to be semiconducting with indirect band gaps of 0.53eV for V2FeNiGe2 and 0.47eV for Hf2FeNiSb2. We also computed and analyzed their optical properties (dielectric function, optical conductivity, refractive index, absorption index and reflectance) and our calculations suggest that both materials have high absorption coefficient and optical conductivity in the UV as well as visible region. The results make them potential candidates for the manufacture of opto-electronic devices.

Theoretical Insight into Fluorination on Low‐Cost A‐π‐D‐π‐A Type Donor Materials for All‐Small‐Molecule Organic Photovoltaic Cells

Low‐cost organic photovoltaic (OPV) devices have shown enormous potential in large‐scale industrial applications. And it has attracted widespread attention in the past few decades. However, the photophysical characteristics of these budget‐friendly materials haven't been explored much. Here, low‐cost small materials, including small molecule 1 (asm1) with ortho‐fluorinated side chain and small molecule 2 (asm2) with meta‐fluorinated side chain were selected to probe the fluorination effect on the absorption spectra, electrochemical energy levels, electrostatic potential (ESP), etc. The results show that the molecules asm1 and asm2 have good planarity of the backbone. And the meta‐fluorinated side chain of asm2 contributes more to the highest occupied molecular orbital and less to the lowest unoccupied molecular orbital than asm1. Moreover, differences in ESP are found between donor and acceptor materials. Furthermore, strong and broad light absorption in the visible region of these low‐cost molecules is observed, resulting in a better short‐circuit current density for the devices constructed by the donors asm1, asm2, and acceptor Y6. In addition, more charge transfer mechanisms are characterized for the asm1/Y6 system. The introduction of ortho‐fluorination in the conjugated side chain of the molecule is a favorable approach, which will provide theoretical guidance for further molecular design experiments.

Enhancing broadband absorption and photocurrent generation in carbon dots via P3HT integration

The growing interest in carbon dots (CDs) arises from their diverse applications and unique properties. This study addresses challenges in CDs for photodetector (PD) applications, specifically surface defects and trap states hindering efficient charge transport. CDs/P3HT composites were prepared to overcome these issues by incorporating CDs in a poly(3-hexylthiophene) (P3HT) matrix. Broad absorption in spectroscopic characterization revealed its utility in fabricating a broadband PD. The CDs/P3HT PD displays a remarkable broadband photoresponse, spanning both UV and visible regions. The CDs and P3HT are effectively combined via non-covalent π-π interactions constituted by their conjugated systems. The π-π interaction increases electron delocalization and facilitates efficient charge transfer due to band alignment at the junction interface. Hence, fabricated CDs/P3HT PD demonstrated enhanced photocurrent compared to pure CDs, exhibiting high responsivity of 6.12 × 10−3 AW−1 and detectivity of 0.69 × 109 Jones. This study highlights the potential of CD/P3HT composites for broadband photodetector applications with enhanced photoelectric conversion.

Isostructural Oxamate Complexes with Visible Luminescence (Eu3+) and Field-Induced Single-Molecule Magnet (Nd3+).

The search for new metal-organic compounds as candidates for quantum information processing technologies is in the spotlight. Several metal ions and organic linkers have been used to obtain such compounds. Herein, we describe the synthesis, crystal structures, and cryomagnetic properties of two air-stable isostructural neodymium(III) and europium(III) one-dimensional (1D) coordination polymers of formula [Nd(Hmpa)3(DMSO)2]n (1) and [Eu(Hmpa)3(DMSO)2]n (2) [Hmpa = N-(4-methylphenyl)oxamate, and DMSO = dimethylsulfoxide]. These complexes were prepared by reacting n-Bu4N(Hmpa) proligand [n-Bu4N+ = tetra-n-butylammonium] and the correspondent LnCl3·6H2O salt (Ln = Nd or Eu) in the open air and mild conditions. The crystal structures of 1 and 2 reveal the Ln3+ ion surrounded by two DMSO molecules and three oxamate ligands, one of them connecting to adjacent mononuclear entities through carboxylate bridges featuring a 1D coordination polymer, while the other two establishing double N-H···O hydrogen bonds among adjacent polymers to give a resultant supramolecular 2D network. Cryomagnetic measurements in the static (dc) and dynamic current (ac) regimes reveal that 1 behaves as a field-induced single-molecule magnet below 8.8 K. A photoluminescence study shows that Hmpa ligands efficiently sensitize the luminescence of Eu3+ complex in the visible region in the solid state at room temperature.

Enabling Lignocellulose-Sourced Feedstocks to Fabricate Optical Filters with Desired Blocking Wavelength.

Near-infrared (NIR) filters have broad applications in fields such as information safety and privacy protection and environmental monitoring. Traditional NIR filters primarily rely on complex optical designs and environmentally unfriendly substrates, while lignocellulose-sourced NIR filters do not achieve the desired blocking wavelength and therefore face challenges in various application conditions. In this study, we propose a thickness adjustment strategy to precisely control the blocking wavelength of the NIR optical filters. The obtained optical filters with tailored thickness exhibited selective blocking wavelength in visible region (400-650 nm) as well as a high NIR transmittance (over 90%) and ultralow haze at 1400 nm. Given their selective wavelength blocking and high NIR transmittance, these bioselectors demonstrate potential applications in NIR optical fields, such as data security and privacy protection, presenting a promising advancement in next-generation sustainable NIR optical materials fabricated from all-lignocellulose feedstocks.

Assessment of yield loss due to fall armyworm in maize using high-resolution multispectral spaceborne remote sensing

ABSTRACT The fall armyworm (FAW), Spodoptera frugiperda (J.E. Smith), invasion endangered the maize production worldwide, including India. The objective of this study was to quantify the FAW damage severity and its impact on leaf area index (LAI), biomass and grain yield of maize and to detect the field damage using high-resolution multispectral spaceborne remote sensing data. Maize growing fields in the Kurnool District of Andhra Pradesh and the Gadwal District of Telangana, India, were randomly surveyed to collect detailed ground-truth information. Foliar damage due to FAW was recorded, and the fields were categorized into various severity grades (healthy, low, medium and severe). FAW infestation caused significant change in LAI between the severity grades, which formed the basis for its damage detection using multispectral spaceborne remote sensing. Severe FAW infestation caused significant reduction in LAI, biomass and grain yield ranging between 36.9 and 39.9% compared to healthy grade. The infestation at the leaf collar (LC) stage caused significant yield loss of up to 26.5% compared to the tassel initiation (TI) and tasselling and silking (TS) stages. Canopy spectral reflectance from healthy and FAW-infested plants showed significant differences in the visible and near infrared (NIR) regions. A reflectance peak was observed in the NIR region of healthy plants compared to infested plants. Among various spaceborne vegetation indices, the Soil Adjusted Vegetation Index (SAVI) performed better in identifying the FAW infestation (R2 = 0.61**), biomass (R2 = 0.70**) and yield loss (R2 = 0.82**). These findings indicate the feasibility of utilizing multispectral remote sensing data for monitoring FAW infestation on a spatial scale, thus enabling the site-specific management.

Synthesis, Photophysical, Antimicrobial Activity and In‐silico Study of Homoleptic Dithiocarbamate Complexes [MII{k2S^S‐S2CN(R)CH2C6H4OH}2] (R=2‐picolyl, 3‐picolyl; M=NiII, CuII, ZnII)

AbstractAn array of mononuclear dithiocarbamate complexes [MII{k2S^S‐S2CN(R)CH2C6H4OH}2] (R=2‐picolyl, M=NiII 1, CuII 2, ZnII 3, R=3‐picolyl, M=NiII 4, CuII 5, ZnII 6); incorporating heterocyclic backbone were synthesised from (2‐hydroxybenzyl)(2‐picolyl)amine (HL1) and (2‐hydroxybenzyl)(3‐picolyl)amine (HL2) precursors. The formulation of these complexes was examined using various spectroscopic and analytical techniques (1H NMR, 13C NMR, FTIR, UV‐visible, Fluorescence, TGA/DTA) and further corroborated by DFT level calculation. Notably, precursors HL1 and HL2 exhibits maximum emission in the visible nm region (ca 502 and 408 nm) upon excitation of ultraviolet radiation at ~280 nm with concomitant Stokes shift ca 220 and 128 nm, respectively. The emission properties of these evidently suppressed after complexation with metal ions. Stability of 1–6 were determined by thermogravimetric analysis. The magnetic moment along with UV‐visible of 1–6 suggests square‐planar environment around NiII and CuII and tetrahedral environment around ZnII in 1–6 which is in accord with their optimized geometries. Compounds were screened for in‐ vitro antimicrobial activity against E. coli, P. aeruginosa, S. aureus, S. pyogenes, C. albicans, A. niger, A. clavatus by broth dilution method. Molecular docking study was performed to rationalize the results.

Transparent rare earth‐doped gallium oxide ceramics with oriented microstructure

AbstractGallium oxide (Ga2O3) has attracted much attention due to its promising applications in optical and electronic devices, while it is difficult to fabricate high‐quality Ga2O3 transparent ceramics because of the non‐cubic crystal structure. In this work, fully densified undoped and rare earth (RE = Tb, Dy. Er)‐doped Ga2O3 transparent ceramics were successfully fabricated by using spark plasma sintering (SPS) and co‐precipitated ceramic powders. Both the powders and ceramics showed pure monoclinic β‐ Ga2O3 crystal structure and unique orientation. After sintering by SPS for 30 min, all the ceramics reached a relative density higher than 99.21%. The total transmittance of RE‐doped Ga2O3 transparent ceramics ranges from 60% to 69% originating from the oriented and dense microstructures. The photoluminescence spectra and fluorescence lifetime of RE‐doped Ga2O3 transparent ceramics confirm characteristics of energy transfers corresponding to Tb3+, Dy3+, or Er3+ ions in the visible and NIR spectral region. This study demonstrates that oriented RE‐doped Ga2O3 transparent ceramics have great potential to be used in various optical applications.

Coral reefs‐like shape AgI/polypyrrole nanocomposite through the intercalation of iodide ions in the network for optoelectronic applications

AbstractA promising optoelectronic device for light sensing in both the UV and Vis regions is fabricated. This device consists of a nanocomposite resembling coral reefs, termed AgI/polypyrrole‐iodide (AgI/Ppy‐I). The resulting nanocomposite exhibits a hierarchical structure wherein larger particles, comprising smaller particles ~45 nm and an optical bandgap measuring 2.4 eV, form a coral reef‐like morphology. The sensitivity estimation of this constructed optoelectronic device relies on evaluating the current density (Jph) values. Under illumination, a remarkable augmentation in current density (Jph = 0.46 mA cm−2) with a promising value compared to the dark condition's 0.12 mA cm−2. The optical characteristics of this nanocomposite make it highly conducive to efficient UV–Vis light sensing. The values of D (detectivity), reflecting the device's sensitivity, are notably high at 4 × 108 and 3.82 × 108 Jones in the UV and Vis regions, correspondingly. The potential of this photodetector is reinforced by the computed R‐values, which denote the device's responsivity. With values of 1.8 and 1.72 mA W−1 across these two optical regions, correspondingly, it showcases the nanocomposite's effectiveness in transforming incident light into electrical current. Moreover, the appeal of this photodetector extends beyond its performance characteristics. Its cost‐effectiveness, eco‐friendliness, straightforward preparation methodology, scalability for mass production, and high stability collectively. The versatility of this material, coupled with its advantageous attributes, opens avenues for its widespread application, catering to the diverse needs of industries and contributing to the accessibility of efficient optoelectronic devices for a broader audience.

Mn2+ doped Zn2SiO4 phosphors: A threefold-mode sensing approach for optical thermometry in the visible region at 525 nm

Optical functional materials such as nanostructured silicates have been studied for photonics applications involving energy conversion. In this scenario, we studied Zn2SiO4:Mn2+ nanostructured powders prepared by combustion synthesis for optical thermometry based on photon downshifting. The structural analysis showed that Zn2SiO4 particles were found embedded in clustered silica nanoparticles. The photoluminescence analysis showed that the samples exhibit intense green emission (centered around 525 nm), corresponding to the electronic transition 4T1 → 6A1 of Mn2+, when exposed to a low power ultraviolet lamp (centered around 255 nm). The temperature sensing performance of this material was evaluated using three different methodologies, i.e. the luminescence decay time constant, the spectral full width at half maximum, and the luminescence peak intensity from the 4T1 → 6A1 radiative transition. The thermometric analysis based on luminescence peak intensity provided a maximum relative sensitivity of ∼4.9x10−3 K−1 at 498 K, while the decay lifetime and the spectral width at half maximum provided maximum relative temperature sensitivities of ∼2.9x10−3 K−1 at 523 K and ∼1.7x10−3 K−1 at 298 K, respectively.

BAs/BlueP van der Waals heterostructures for photovoltaic and thermoelectric applications

The advancement of novel energy materials, encompassing photovoltaic and thermoelectric materials, assumes paramount significance in ameliorating the energy crisis and proactively combating climate change. The BAs/BlueP van der Waals heterostructure (vdWH), characterized by its outstanding optical absorption properties, high power conversion efficiency (PCE), and excellent thermoelectric performance, offers novel insights into the advancement of materials for photonic and thermoelectric applications. We have engineered a vdWH by combining BAs and BlueP, and conducted a comprehensive investigation of its electronic, optical, and thermoelectric properties. The BAs/BlueP vdWH demonstrates excellent thermodynamic and kinetic stability with type I band alignment, facilitating rapid interlayer electron-hole recombination. The remarkable optical absorption capability within the visible and ultraviolet (UV) spectral regions, coupled with an outstanding power conversion efficiency reaching up to 22.35 % under strain, firmly establishes the potential for utilization in photovoltaic conversion applications. At 1000 K, the significant ZT value (1.25) and high thermoelectric conversion efficiency (19.45 %) provide the theoretical foundation for its application in the field of thermoelectrics.

Spectroscopic study of wemple-didomenico empirical formula and taucs model to determine the optical band gap of dye-doped polymer based on chitosan: Common poppy dye as a novel approach to reduce the optical band gap of biopolymer

This study investigates the effect of a natural dye extracted from common poppy (Papaver rhoeas) waste flowers on the optical properties of chitosan (CS) films. The extraction of natural dyes from waste flowers can be considered a new field for research in green chemistry. CS films are flexible and biodegradable but have low optical activity and band gap, limiting their applications in optical devices. The doped CS polymer with different concentrations of Papaver rhoeas dye exhibited enhanced optical properties. Also, 30 % glycerol was added as a plasticizer to omit film brittleness. The FTIR examinations is helpful to propose a mechanism that explains the interaction of the dye with the host polymer. The UV–vis spectroscopic examination establish that the optical characteristics of the films can be modified by adjusting the dye concentration. Furthermore, optical absorption properties are described using the Tauc non-direct transition model, revealing an approximate optical band gap of 1.64 eV. This band gap defines the energy required for electron transitions, elucidating the material’s electronic characteristics. The extinction coefficient (k) and refractive index (n) of the CS-doped films’ shows a dispersion behavior at visible regions of EM radiation. The Wemple-DiDomenico single oscillator model was used to investigate the n dispersion and determine the oscillator energy equivalent to the optical band gap. Additionally, calculations have been performed on optical dielectric properties and optical conductivity. The Urbach energy was measured and used to detect the structure of the films. The findings underscore the potential applications of these natural dye-doped CS films in eco-friendly materials and optical devices.

Preparation, physico-biochemical characterization, and proteomic analysis of highly transparent corneal extracellular matrices for lamellar keratoplasty and tissue-engineered cornea construction

Corneal opacity and deformation, which often require corneal transplantation for treatment, are among the leading causes of monocular blindness. To restore corneal clarity and integrity, there is a need for an artificial stroma that not only matches the transparency of donated human cornea but also effectively integrates to the corneal tissue. In this study, a transparent decellularized cornea was successfully developed using the high hydrostatic pressure method with processing conditions optimized for corneal decellularization. Biochemical analyses demonstrated the effective removal of cellular components from the transparent decellularized corneas, while preserving collagen and glycosaminoglycans. Proteome analysis also revealed that core matrisome and matrisome-associated proteins remained following decellularization, similar to the composition observed in untreated corneas. The light transmittance of the transparent decellularized corneas was 86.4 ± 1.5 % in the visible region, comparable to that of donated human corneas. No complications, such as angiogenesis, were observed following interlamellar corneal transplantation in rabbits. The grafts were almost imperceptible immediately following surgery and achieved complete transparency within a few days, becoming indistinguishable even under a microscope. The transparent decellularized cornea presented here has promising potential as a material for application in lamellar keratoplasty.

Explored the potential of Rb2SeX6 (X=Cl, Br) double perovskites for energy harvesting devices: A DFT study

In this study, we employed Density Functional Theory (DFT) to comprehensively analyze the structural, mechanical, electronic, optical, and transport characteristics of Rb2SeX6 (X=Cl, Br) double perovskite halides. Our investigation aimed to assess the stability and suitability of these materials for energy harvesting devices. To evaluate material stability, we performed optimization and mechanical calculations. The computed bulk modulus indicated that the Rb2SeX6 (X=Cl, Br) compounds possess mechanical stability. Nevertheless, both compounds satisfied stability requirements for cubic structures, ensuring their potential utility. Using the modified Beck-Johnson approximation, we determined the indirect electronic band gaps to be within the range of 2.15 eV to 2.61 eV. These values indicate that the indirect band gaps of Rb2SeX6 (X=Cl, Br) compounds fall within the visible region due to the strong orbital coupling of the cations. Notably, the conduction band minimum mainly consists of Se-4p elements, while the valence band maximum predominantly comprises X-3p elements. Furthermore, the replacement of halogen atoms significantly influences the optical characteristics of the double perovskites. We observed that the complex dielectric function advocates the maximum electron transition and absorption efficiency when photon energy (eV) subjected on the Rb2SeX6 (X=Cl, Br) compounds. Further, considered the transport properties against temperature, chemical potential, and carriers’ concentrations. These findings emphasize the potential of Rb2SeX6 (X=Cl, Br) compounds double perovskites for energy harvesting applications. In conclusion, our study highlights the favorable properties and stability of Rb2SeX6 (X=Cl, Br) double perovskites, as revealed through DFT analysis. These materials exhibit desirable electronic and optical characteristics, making them promising candidates for energy harvesting devices.

Proposal of molecules in Möbius nanobelt topology

The study of belt-shaped nanostructures is one of the areas of interest in the current computational physics scenario. Over the years, many topological structures have been synthesized using a diverse array of techniques. Due to their price and more affordable synthesis, carbon structures are of great interest to the technological industry. Since nanostructures can present different physical characteristics, this paper presents those differences using Möbius carbon nanobelt topology obtained in the appendix of the Nature paper: Synthesis of a Möbius carbon nanobelt Segawa Y, Watanabe T, Yamanoue K, Kuwayama M, Watanabe K, Pirillo J, Hijikata Y and Itami K (2022 Nature Synthesis 1 535–541). This investigation using density functional theory (DFT) calculations shows that boron nitride (BN[7,7]), and silicon carbide (SiC[7,7]) nanobelts possess structural stability and the possibility of synthesis. Möbius SiC[7,7] nanobelts behave as semiconductors and absorb in the visible region, while Möbius BN[7,7] nanobelts demonstrate promise as ultraviolet (UV) sensors. Both structures exhibited significant thermal stability during a quantum molecular dynamic simulation. They are capable of withstanding temperatures at least 1500K. It is speculated that the proposed nanobelt molecules could stimulate further experimental investigations into their synthesis and technological applications.