Search Results (620)

In this article, we present density functional theory (DFT) calculations for $Z{n}_{(1-x)}{M}_{x}O$, where M represents one of the following substitutional metallic impurities: Ga, Cd, Cu, Pd, Ag, In, or Sn. Our study is based on the wurtzite structure of pristine ZnO. We employ the Quantum Espresso package, using a fully unconstrained implementation of the generalized gradient approximation (GGA) with an additional U correction for exchange and correlation effects. We analyze the density of states, energy gaps, and absorption spectra for these doped systems, considering the limitations of a finite-size cell approximation. Rather than focusing on precise numerical values, we highlight the following two key aspects: the location of impurity-induced electronic states and the overall trends in optical properties across the eight systems, including pristine ZnO. Our results indicate that certain dopants introduce electronic levels within the band gap, which enhance optical absorption in the visible, near-infrared, and near-ultraviolet regions. For instance, Sn-doped ZnO shows a pronounced absorption peak at ∼2.5 eV, which is in the middle of the visible spectrum. In the case of Ag and Pd impurities, they lead to increased electromagnetic radiation absorption at the near ultra-violet spectrum. This represents a promising performance for efficient solar radiation absorption, both at the Earth’s surface and in outer space. Furthermore, Ga- and In-doped ZnO present bandgaps of ∼0.9 eV, promising an interesting performance in the near infrared region. These findings suggest potential applications in solar energy harvesting and selective sensors. Full article

This paper describes two low-cost, modular instruments developed for rapid room-temperature characterization of mainly thermoelectrics. The first instrument measures the Seebeck coefficient across diverse sample geometries and incorporates a four-point probe configuration for simultaneous electrical conductivity measurement, including disk-shaped samples. The second instrument implements the Van der Pauw method, enabling detailed investigation of charge carrier behavior within materials. Both devices prioritize accessibility, constructed primarily from 3D-printed components, basic hardware, and readily available instrumentation, ensuring ease of reproduction and modification. A unique calibration protocol using pure elemental disks and materials with well-established properties was employed for both instruments. Validation against comparable systems confirmed reliable operation. Control and data acquisition software for both devices was developed in-house and is fully documented and does not require an experienced operator. We demonstrate the utility of these instruments by characterizing the electronic properties of polycrystalline SnSe thermoelectric materials doped with Bi, Ag, and In. The results reveal highly complex charge carrier behavior significantly influenced by both dopant type and concentration. Full article

In this work, the gas sensing properties and adsorption mechanisms of Ag- and Au-doped SnSe₂ monolayers toward NO, NO₂, SO₂, H₂S, and HCN were systematically investigated via first-principles calculations. The results demonstrate that NO₂ exhibits the strongest interaction and the highest charge transfer in both doped systems, indicating superior sensing selectivity. Biaxial strain (ranging from −8% to 6%) was further applied to modulate adsorption behavior. By evaluating changes in equilibrium height, adsorption energy, charge transfer, and recovery time across ten representative adsorption systems, it was found that both compressive and tensile strains enhance the interaction between gas molecules and doped SnSe₂ monolayers. Specifically, H₂S/Au–SnSe₂ and HCN/Au–SnSe₂ are highly sensitive to tensile strain, while NO/Au–SnSe₂, H₂S/Ag–SnSe₂, NO/Ag–SnSe₂, and NO₂/Ag–SnSe₂ respond more strongly to compressive strain. Systems such as NO₂/Au–SnSe₂, SO₂/Au–SnSe₂, and SO₂/Ag–SnSe₂ respond to both types of strain, whereas HCN/Ag–SnSe₂ shows relatively low sensitivity in charge transfer. Recovery time analysis indicates that NO₂ exhibits the slowest desorption kinetics and is most affected by strain modulation. Nevertheless, increasing the operating temperature or applying appropriate strain can significantly shorten recovery times. While other gas systems show smaller variations, strain engineering remains an effective strategy to tune desorption behavior and enhance overall sensor performance. These findings offer valuable insights into strain-tunable gas sensing behavior and provide theoretical guidance for the design of high-performance gas sensors based on two-dimensional SnSe₂ materials. Full article

Lead-free perovskite variants have emerged as promising candidates due to their self-trapped exciton emission. However, in ASnX₃ systems, facile oxidation of Sn(II) to Sn(IV) yields A₂SnCl₆ vacancy-ordered derivatives. Paradoxically, despite possessing a direct bandgap, these variants exhibit diminished photoluminescence (PL). Doping engineering thus becomes essential for precise optical tailoring of A₂SnX₆ materials. Herein, through integrated first-principles calculations and spectroscopic analysis, we elucidate the luminescence mechanism in Te⁴⁺-doped (NH₄)₂SnCl₆ lead-free perovskites. Density functional theory, X-ray diffraction (XRD) patterns and X-ray photoelectron spectroscopy (XPS) confirm Te⁴⁺ substitution at Sn sites via favorable chemical potentials. Spectral interrogations, including absorption and emission profiles, reveal that the intense emission originates from the triplet STE recombination (³P₁ → ¹S₀) of Te centers. Temperature-dependent PL spectra further demonstrate strong electron–phonon coupling that induces symmetry-breaking distortions to stabilize STEs. Complementary electronic band structure and molecular orbital calculations unveil the underlying photophysical pathway. Leveraging these distinct thermal responses of PL intensity and peak position, 0.5%Te:(NH₄)₂SnCl₆ emerges as a highly promising candidate for non-contact, dual-parameter optical thermometry over an ultra-broad range (100–400 K). This work provides fundamental insights into the exciton dynamics and thermal engineering of optical properties in this material system, establishing its significant potential for advanced temperature-sensing applications. Full article

In order to elucidate the mechanism creating superconductivity in the 2-dimensional layer of a p-doped Sn/Si(111) surface, we have analyzed the many-body effects associated with the electron-phonon (e-ph) coupling and the electron–electron interaction. First, we have calculated the DFT surface band of the system and the coupling associated with the different interactions. In our calculations we find a mean field (DFT) electron bandwidth of 0.54 eV, an attractive coupling $U^{neg}=0.32$ eV associated with the e-ph coupling and an effective electron–electron Hubbard repulsion of $U=0.83$ eV. Then, we analyze the Hubbard Hamiltonian, neglecting in this step the e-ph coupling that is much smaller than the Hubbard coupling, by considering a p-doping in this Hamiltonian of 10%; by means of a Dynamical Mean Field (DMF) approach combined with an interpolative calculation for the self-energy, we deduce the local density of states (DOS) and show that the quasi-particle DOS induced by the doping is not large enough to induce magnetism in the Sn-monolayer. This leads us to analyze the possibility of having superconductivity by considering the attractive interaction induced by the e-ph coupling within an appropriate BCS-Hamiltonian. Our calculations show that the quasiparticle metallic system has a superconductivity critical temperature of ≈7–9 K, in good agreement with experiments. Full article

In nondestructive evaluation of concrete structures, the far-infrared region, including terahertz waves, which can penetrate concrete and measure the amount of corrosion in the internal steel, has attracted much attention. Magnetite has the potential to be used as a far-infrared detection device that meets the requirements for nondestructive evaluation devices, such as room temperature operation and portability, while also having a low environmental impact. In this study, the sensitivity of magnetite thin films with different concentrations of Pt to electromagnetic waves at a wavelength of 10.6 μm was evaluated and compared: a nanocomposite with Pt nanocrystals dispersed in magnetite thin films was prepared by radio frequency sputtering, electrodes were prepared by a photoresist process, and the resistance variation was recorded after irradiation with 10.6 μm pulse electromagnetic waves. As a result, it was experimentally confirmed that the peak of response was the maximum at the amount of Pt added, where the electrical resistivity reached 12,000 µΩcm, and the S/N ratio was the maximum at the amount of Pt added, where the electrical resistivity reached 14,000 µΩcm. This indicates that Pt-doped magnetite with a Pt content of 14,000 µΩcm electrical resistivity is suitable as a far-infrared detector element material. Full article

A novel voltammetric sensor was constructed by modifying a glassy carbon electrode with a composite material consisting of platinum–nickel-doped tin oxide and carbon black (PtNiSnO₂-CB/GCE), enabling highly sensitive differential pulse voltammetry (DPV) determination of trazodone HCl (TRZ). The DPV experimental parameters, including the composition of the supporting electrolyte and instrumental settings, were carefully optimized to achieve maximum analytical efficiency. Within the linear range of 1–10 µM, quantification of TRZ molecules could be performed without the preconcentration step. When applying a 60 s accumulation time (in the range 0.02–0.2 µM of TRZ), the detection limit reached 4.1 nM (1.67 mg L⁻¹), indicating superior sensitivity compared to previously reported voltammetric techniques. The method demonstrated good reproducibility, with a relative standard deviation of 4.3% for 10 repeated measurements at 0.06 µM TRZ. The developed sensor exhibits excellent stability, simplicity of fabrication, and operational convenience. Its practical applicability was confirmed by the successful analysis of molecules of TRZ in diverse sample types, including pharmaceutical products, urine, plasma, river water, and artificial gastric and intestinal fluids, with recovery rates between 97.7% and 104.2%. Flow injection analysis (FIA) with amperometric detection was also performed for TRZ molecule determination. Full article

High-temperature proton exchange membrane fuel cells (HT-PEMFCs) offer distinct advantages over their low-temperature counterparts. However, their commercial viability is significantly hampered by durability challenges stemming from electrocatalyst support degradation in the corrosive phosphoric acid environment. This review provides a comprehensive analysis of advanced strategies to overcome this critical durability issue. Two main research directions are explored. The first involves engineering more robust carbon-based materials, including graphitized carbons, carbon nanostructures (nanotubes and graphene), and heteroatom-doped carbons, which enhance stability by modifying the carbon’s intrinsic structure and surface chemistry. The second direction focuses on replacing carbon entirely with intrinsically stable non-carbonaceous materials. These include metal oxides (e.g., TiO₂, SnO₂), transition metal carbides (e.g., WC, TiC), and nitrides (e.g., Nb₄N₅). For these non-carbon materials, a key focus is on overcoming their typically low electronic conductivity through strategies such as doping and the formation of multi-component composites. The analysis benchmarks the performance and durability of these advanced supports, concluding that rationally designed composite materials, which combine the strengths of different material classes, represent the most promising path toward developing next-generation, long-lasting catalysts for HT-PEMFCs. Full article

SnSe compounds are studied as promising candidates for thermoelectric (TE) applications, primarily due to their remarkable achievement of a high ZT value and the relative abundance of their constituent elements. In former studies, a significant disparity in the performance of polycrystalline SnSe compounds has been observed, and the reasons for the non-reproducibility have been investigated. This study focuses on the impact of sintering temperature on the thermoelectric properties of both Br-doped and undoped SnSe materials. Through a targeted synthesis approach, we achieved a ZT value of 1.04 at T = 873 K. The results reveal a critical challenge in controlling the mobility of ions and defects for long-term application of SnSe-based thermoelectric materials. The peak ZT values observed in the initial measurements are not sustainable, as the thermoelectric performance experiences a decline during multiple heating–cooling cycles. This issue is further underscored by extended annealing experiments, which resulted in a substantial ZT decrease of approximately 50%. These outcomes emphasise the need for a comprehensive understanding of the long-term stability of SnSe materials in thermoelectric applications. Additionally, they emphasise the importance of conducting heating–cooling measurements in thermoelectric systems, particularly when aiming to achieve and maintain high ZT values for longer periods. Full article

All-solid-state lithium batteries (ASSLBs) employing Li-rich layered oxide (LLO) cathodes are regarded as promising next-generation energy storage systems owing to their outstanding energy density and intrinsic safety. Polymer-in-salt solid electrolytes (PISSEs) offer advantages such as high room-temperature ionic conductivity, enhanced Li anode interfacial compatibility, and low processing costs; however, their practical deployment is hindered by poor oxidative stability especially under high-voltage conditions. In this study, we report the rational design of a bilayer electrolyte architecture featuring an in situ solidified LiClO₄-doped succinonitrile (LiClO₄–SN) plastic–crystal interlayer between a Li_1.2Mn_0.6Ni_0.2O₂ (LMNO) cathode and a poly (vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP)-based PISSE. This PISSE/SN–LiClO₄ configuration exhibits a wide electrochemical stability window up to 4.7 V vs. Li⁺/Li and delivers a high ionic conductivity of 5.68 × 10⁻⁴ S cm⁻¹ at 25 °C. The solidified LiClO₄-SN layer serves as an effective physical barrier, shielding the PVDF-HFP matrix from direct interfacial contact with LMNO and thereby suppressing its oxidative decomposition at elevated potentials. As a result, the bilayer polymer-based cells with the LMNO cathode demonstrate an initial discharge capacity of ∼206 mAh g⁻¹ at 0.05 C and exhibit good cycling stability with 85.7% capacity retention after 100 cycles at 0.5 C under a high cut-off voltage of 4.6 V. This work not only provides a promising strategy to enhance the compatibility of PVDF-HFP-based electrolytes with high-voltage cathodes through the facile in situ solidification of plastic interlayers but also promotes the application of LMNO cathode material in high-energy ASSLBs. Full article

With the continuous advancement of science and technology, SnSe thin films are widely used in various fields such as solar cells, energy harvesting, and flexible devices. The importance of SnSe thin films continues to be highlighted, from solar cells to flexible devices. With the continuous improvement of performance requirements for SnSe thin films in different fields, research on the properties of SnSe thin films has gradually become a hot topic. As an environmentally friendly and green material, SnSe thin films are more in line with modern semiconductor technology compared to crystalline materials, and they have unique advantages in the construction and application of thermoelectric micro/nano devices. This article first analyzes the characteristics of SnSe materials and then compares and analyzes PVD technologies and CVD technologies on doped SnSe thin films. In particular, it summarizes the research progress of CVD technologies on doped SnSe thin films, such as vacuum evaporation, magnetron sputtering, and pulse laser deposition, and it summarizes the research progress of PVD technologies on doped SnSe thin films, such as dual-temperature-zone CVD, the solution process method, and electrochemical deposition technology. It analyzes the performance of doped SnSe thin films prepared by different techniques. Finally, the preparation technology for the optimal thermoelectric properties of doped SnSe thin films and the approaches for potential research direction of future researchers were discussed, in the context of providing better performance SnSe thin films for the fields of solar cells, energy harvesting, and flexible devices. Full article

The electronic structures and optical properties of Mn-doped, Co-doped, and (Mn,Co)-co-doped Cu₂ZnSnS₄ were calculated and analyzed using the first-principles pseudopotential plane-wave approach. The results indicate that doping with Mn or Co increases the bond population and decreases the bond length of the S-Mn and S-Co bonds, respectively, enhancing their covalent character. The undoped Cu₂ZnSnS₄ exhibits a bandgap of 0.16 eV, whereas doping with Mn or Co introduces impurity levels near the Fermi level, resulting in bandgap narrowing. Within the visible light spectrum, the static dielectric constant ε₁(0) reaches its maximum value of 67.7 under co-doping conditions, and the absorption coefficient also attains its maximum value of 6.7 × 10⁴ cm⁻¹ under co-doping. Doping with Mn and Co induces a redshift (shift towards lower energy) in both the absorption peaks and dielectric function peaks, concomitantly increasing the probability of photon-induced electronic transitions. Conversely, doping shifts the reflectivity peaks towards higher energies (blue-shift), with the most pronounced blue-shift occurring under co-doping; the strongest reflectivity peaks remain below 43%. A prominent conductivity peak is observed at 1.7 eV. Doping shifts this peak position towards lower energies, with the maximum peak intensity reaching 1.6. These findings collectively suggest that Mn and Co doping effectively modulate key optical properties of Cu₂ZnSnS₄, such as its band gap and absorption coefficient, constituting an effective strategy for enhancing its optoelectronic transport characteristics. Full article

The transition to a sustainable chemical industry necessitates efficient valorization of biomass, with polyols serving as versatile, renewable feedstocks. This comprehensive review, focusing on advancements within the last five years, critically analyzes the selective hydrogenolysis of key biomass-derived polyols—including glycerol, erythritol, xylitol, and sorbitol—into valuable diols. Emphasis is placed on the intricate catalytic strategies developed to control C–O bond cleavage, preventing undesired C–C scission and cyclization. The review highlights the design of bifunctional catalysts, often integrating noble metals (e.g., Pt, Ru, Ir) with oxophilic promoters (e.g., Re, W, Sn) on tailored supports (e.g., TiO₂, Nb₂O₅, N-doped carbon), which have led to significant improvements in selectivity towards specific diols such as 1,2-propanediol (1,2-PD), 1,3-propanediol (1,3-PD), and ethylene glycol (EG). While substantial progress in mechanistic understanding and catalyst performance has been achieved, challenges persist regarding catalyst stability under harsh hydrothermal conditions, the economic viability of noble metal systems, and the processing of complex polyol mixtures from lignocellulosic hydrolysates. Future directions for this field underscore the imperative for more robust, cost-effective catalysts, advanced computational tools, and intensified process designs to facilitate industrial-scale production of bio-based diols. Full article

A high-performance Z-scheme heterojunction photocatalytic compound, ZnBiGdO₄/SnS₂ (ZS), was prepared for the first time using a microwave-assisted solvothermal method. ZS significantly improved the separation efficiency of photoinduced carriers and effectively broadened the response range to visible light through the unique mechanism of the Z-type heterojunction. Therefore, ZS exhibited an excellent photocatalytic performance during the degradation process of tinidazole (TNZ). Specifically, the removal rate of TNZ by ZS reached 99.63%, and the removal rate of total organic carbon (TOC) reached 98.37% with ZS as catalyst under visible light irradiation (VLIN). Compared to other photocatalysts, the photocatalytic performance of ZS was significantly better than that of ZnBiGdO₄, SnS₂, or N-doped TiO₂ (N-T). The removal rate of TNZ by ZS was 1.12 times, 1.26 times, or 2.41 times higher than that by ZnBiGdO₄, SnS₂, or N-T, respectively. The mineralization efficiency of TNZ for TOC with ZS as a catalyst was 1.15 times, 1.28 times, or 2.57 times higher than that with ZnBiGdO₄, SnS₂, or N-T as a catalyst, respectively. Free radical scavenging experiments and the electron paramagnetic resonance experiments confirmed that ZS could generate multiple reactive species such as hydroxyl radicals (•OH), superoxide anions (•O₂⁻), and photoinduced holes (h⁺) during the photocatalytic degradation process of TNZ. The photocatalytic degradation performance of ZS on TNZ under VLIN was evaluated, concurrently, the reliability, reproducibility, and stability of ZS were verified by five cycle experiments. This study explored the degradation mechanism and degradation pathway of TNZ with ZS as a catalyst under VLIN. This study not only provides new ideas for the design and preparation of Z-type heterojunction photocatalysts but also lays an important foundation for the development of efficient environmental remediation technologies for TNZ pollution. Full article

Based on the excellent performance of the K(Ta_0.5Nb_0.5)O₃ (KTN) system, this study systematically investigated the mechanism of the influence of metal element (Cd, Sn, Hf) doping on the photocatalytic performance of KTN ferroelectric materials using the density functional theory (DFT) based on first principles. The findings indicate that after metal atom doping, the tolerance factor of doping systems is similar to that of pure KTN crystals, confirming that doping does not compromise its structural stability. However, the ion radius differences caused by doping lead to lattice distortion, significantly reducing the bandgap width. Because the impurity element substituting the Ta site exhibits a lower valence state compared to Ta, holes become the majority carriers, thereby endowing the semiconductor with p-type characteristics. These characteristics effectively suppress electron–hole recombination while enhancing electron transitions. Furthermore, the increase in the dielectric constant of the doped system indicates an enhancement in its polarization capability, which is accompanied by a significant improvement in carrier mobility. The peak of the imaginary part of the dielectric function and the peak of the absorption spectrum both shift towards the low-energy region, indicating that doping has expanded the light response range of the system. Moreover, the effective mass of the holes in all doped systems is significantly higher than that of the electrons, further demonstrating that the introduction of impurities is conducive to hindering the separation of photogenerated electron–hole pairs. These modifications significantly enhance the photocatalytic performance of the systems. Full article