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Keywords = optical phonon

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13 pages, 1760 KB  
Article
Optical Bistability in a Quantum Dot–Metallic Nanoshell–Cell Membrane Hybrid System: Applications for High-Performance Biosensing
by Xiao Ma, Hongmei Gong, Yuxiang Peng, Linwen Long and Jianbo Li
Coatings 2026, 16(1), 109; https://doi.org/10.3390/coatings16010109 - 14 Jan 2026
Viewed by 275
Abstract
We investigate optical bistability (OB) in a hybrid system comprising a semiconductor quantum dot (SQD), a metallic nanoshell (MNS), and a cell membrane within the framework of the multipole approximation. Bistability phase diagrams plotted in the system’s parameter subspaces demonstrate that, in the [...] Read more.
We investigate optical bistability (OB) in a hybrid system comprising a semiconductor quantum dot (SQD), a metallic nanoshell (MNS), and a cell membrane within the framework of the multipole approximation. Bistability phase diagrams plotted in the system’s parameter subspaces demonstrate that, in the weak exciton–phonon coupling regime, dynamic switching of bistable states among no-channel, single-channel, and dual-channel configurations can be achieved via precise modulation of the MNS’s dielectric shell thickness. Especially, a critical sensing threshold is identified: the absorption peak disappears and a bistable effect emerges when only 1.82% of normal cells undergo malignant transformation. Furthermore, the bistable region exhibits a gradual broadening trend with an increasing proportion of cancerous cells, yielding a quantitative and ultra-sensitive readout that underpins a highly accurate strategy for early cancer diagnosis. These findings not only deepen our fundamental understanding of bistability regulation in hybrid quantum-plasmonic systems interfaced with biological materials but also offer valuable insights for the development of next-generation optical switches and biomedical sensing platforms. Full article
(This article belongs to the Section Surface Coatings for Biomedicine and Bioengineering)
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21 pages, 1259 KB  
Review
Transition Metal-Doped ZnO and ZrO2 Nanocrystals: Correlations Between Structure, Magnetism, and Vibrational Properties—A Review
by Izabela Kuryliszyn-Kudelska and Witold Daniel Dobrowolski
Appl. Sci. 2026, 16(2), 786; https://doi.org/10.3390/app16020786 - 12 Jan 2026
Viewed by 142
Abstract
Transition metal (TM)-doped zinc oxide (ZnO) and zirconium dioxide (ZrO2) nanocrystals exhibit complex correlations between crystal structure, defect chemistry, vibrational properties, and magnetic behavior that are strongly governed by synthesis route and dopant incorporation mechanisms. This review critically summarizes recent progress [...] Read more.
Transition metal (TM)-doped zinc oxide (ZnO) and zirconium dioxide (ZrO2) nanocrystals exhibit complex correlations between crystal structure, defect chemistry, vibrational properties, and magnetic behavior that are strongly governed by synthesis route and dopant incorporation mechanisms. This review critically summarizes recent progress on Fe-, Mn-, and Co-doped ZnO and ZrO2 nanocrystals synthesized by wet chemical, hydrothermal, and microwave-assisted hydrothermal methods, with emphasis on synthesis-driven phase evolution and apparent solubility limits. ZnO and ZrO2 are treated as complementary host lattices: ZnO is a semiconducting, piezoelectric oxide with narrow solubility limits for most 3d dopants, while ZrO2 is a dielectric, polymorphic oxide in which transition metal doping may stabilize tetragonal or cubic phases. Structural and microstructural studies using X-ray diffraction, electron microscopy, Raman spectroscopy, and Mössbauer spectroscopy demonstrate that at low dopant concentrations, TM ions may be partially incorporated into the host lattice, giving rise to diluted or defect-mediated magnetic behavior. When solubility limits are exceeded, nanoscopic secondary oxide phases emerge, leading to superparamagnetic, ferrimagnetic, or spin-glass-like responses. Magnetic measurements, including DC magnetization and AC susceptibility, reveal a continuous evolution from paramagnetism in lightly doped samples to dynamic magnetic states characteristic of nanoscale magnetic entities. Vibrational spectroscopy highlights phonon confinement, surface optical phonons, and disorder-activated modes that sensitively reflect nanocrystal size, lattice strain, and defect populations, and often correlate with magnetic dynamics. Rather than classifying these materials as diluted magnetic semiconductors, this review adopts a synthesis-driven and correlation-based framework that links dopant incorporation, local structural disorder, vibrational fingerprints, and magnetic response. By emphasizing multi-technique characterization strategies required to distinguish intrinsic from extrinsic magnetic contributions, this review provides practical guidelines for interpreting magnetism in TM-doped oxide nanocrystals and outlines implications for applications in photocatalysis, sensing, biomedicine, and electromagnetic interference (EMI) shielding. Full article
(This article belongs to the Section Applied Physics General)
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42 pages, 6169 KB  
Review
SnSe: A Versatile Material for Thermoelectric and Optoelectronic Applications
by Chi Zhang, Zhengjie Guo, Fuyueyang Tan, Jinhui Zhou, Xuezhi Li, Xi Cao, Yikun Yang, Yixian Xie, Yuying Feng, Chenyao Huang, Zaijin Li, Yi Qu and Lin Li
Coatings 2026, 16(1), 56; https://doi.org/10.3390/coatings16010056 - 3 Jan 2026
Viewed by 711
Abstract
Tin selenide (SnSe) is a sustainable, lead-free IV–VI semiconductor whose layered orthorhombic crystal structure induces pronounced electronic and phononic anisotropy, enabling diverse energy-related functionalities. This review systematically summarizes recent progress in understanding the structure–property–processing relationships that govern SnSe performance in thermoelectric and optoelectronic [...] Read more.
Tin selenide (SnSe) is a sustainable, lead-free IV–VI semiconductor whose layered orthorhombic crystal structure induces pronounced electronic and phononic anisotropy, enabling diverse energy-related functionalities. This review systematically summarizes recent progress in understanding the structure–property–processing relationships that govern SnSe performance in thermoelectric and optoelectronic applications. Key crystallographic characteristics are first discussed, including the temperature-driven Pnma–Cmcm phase transition, anisotropic band and valley structures, and phonon transport mechanisms that lead to intrinsically low lattice thermal conductivity below 0.5 W m−1 K−1 and tunable carrier transport. Subsequently, major synthesis strategies are critically compared, spanning Bridgman and vertical-gradient single-crystal growth, spark plasma sintering and hot pressing of polycrystals, as well as vapor- and solution-based thin-film fabrication, with emphasis on process windows, stoichiometry control, defect chemistry, and microstructure engineering. For thermoelectric applications, directional and temperature-dependent transport behaviors are analyzed, highlighting record thermoelectric performance in single-crystal SnSe at hi. We analyze directional and temperature-dependent transport, highlighting record thermoelectric figure of merit values exceeding 2.6 along the b-axis in single-crystal SnSe at ~900 K, as well as recent progress in polycrystalline and thin-film systems through alkali/coinage-metal doping (Ag, Na, Cu), isovalent and heterovalent substitution (Zn, S), and hierarchical microstructural design. For optoelectronic applications, optical properties, carrier dynamics, and photoresponse characteristics are summarized, underscoring high absorption coefficients exceeding 104 cm−1 and bandgap tunability across the visible to near-infrared range, together with interface engineering strategies for thin-film photovoltaics and broadband photodetectors. Emerging applications beyond energy conversion, including phase-change memory and electrochemical energy storage, are also reviewed. Finally, key challenges related to selenium volatility, performance reproducibility, long-term stability, and scalable manufacturing are identified. Overall, this review provides a process-oriented and application-driven framework to guide the rational design, synthesis optimization, and device integration of SnSe-based materials. Full article
(This article belongs to the Special Issue Advancements in Lasers: Applications and Future Trends)
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18 pages, 1464 KB  
Article
Effects of 147 MeV Kr Ions on the Structural, Optical and Luminescent Properties of Gd3Ga5O12
by Zhakyp T. Karipbayev, Gulnara M. Aralbayeva, Kuat K. Kumarbekov, Askhat B. Kakimov, Amangeldy M. Zhunusbekov, Abdirash Akilbekov, Mikhail G. Brik, Marina Konuhova, Sergii Ubizskii, Yevheniia Smortsova, Yana Suchikova, Snežana Djurković, Sergei Piskunov and Anatoli I. Popov
Crystals 2026, 16(1), 40; https://doi.org/10.3390/cryst16010040 - 3 Jan 2026
Viewed by 357
Abstract
The optical and vibrational responses of Gd3Ga5O12 (GGG) single crystals to 147 MeV Kr-ion irradiations were systematically investigated to clarify defect formation pathways and their influence on luminescence mechanisms. Absorption spectra measured at room temperature reveal a stepwise [...] Read more.
The optical and vibrational responses of Gd3Ga5O12 (GGG) single crystals to 147 MeV Kr-ion irradiations were systematically investigated to clarify defect formation pathways and their influence on luminescence mechanisms. Absorption spectra measured at room temperature reveal a stepwise redshift of the fundamental edge and the progressive development of a broad sub-band-gap tail between 4.4 and 5.3 eV, indicating the accumulation of F- and F+-type oxygen-vacancy centers and increasing structural disorder. Raman spectroscopy shows that, despite substantial track overlap at fluences up to 1014 ions/cm2, the crystal preserves its phonon frequencies and linewidths, while peak intensities decrease due to a growing disordered volume fraction. Low-temperature (13 K) photoluminescence demonstrates the persistence of a dominant broad band near 2.4 eV and the emergence of an additional irradiation-induced band at ~2.75 eV whose width increases with fluence, reflecting the formation of vacancy-related defect complexes. Excitation spectra transform from band-edge-dominated behavior in the pristine crystal to defect-tail-mediated excitation in heavily irradiated samples. These results provide a consistent spectroscopic picture of ion-track-induced disorder in GGG and identify the defect states governing its luminescence under extreme irradiation conditions. Full article
(This article belongs to the Special Issue Research Progress of Photoluminescent Materials)
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18 pages, 3270 KB  
Article
Characterization and Antimicrobial Assessment of Cadmium Sulfide Nanoparticles
by Ezinne Uchechi Ekwujuru, Moses Gbenga Peleyeju, Cornelius Ssemakalu, Mzimkhulu Monapathi and Michael Klink
Int. J. Mol. Sci. 2026, 27(1), 432; https://doi.org/10.3390/ijms27010432 - 31 Dec 2025
Viewed by 322
Abstract
Resistance to conventional antibiotics remains a global health challenge. The search for more effective antimicrobial agents has led to the consideration of nanoparticles due to their potential biocidal activities. This study synthesized, characterized, and evaluated the antimicrobial behavior of cadmium sulfide nanoparticles (CdS [...] Read more.
Resistance to conventional antibiotics remains a global health challenge. The search for more effective antimicrobial agents has led to the consideration of nanoparticles due to their potential biocidal activities. This study synthesized, characterized, and evaluated the antimicrobial behavior of cadmium sulfide nanoparticles (CdS NPs) during incubations at 37 °C and at room temperature (rt; 23 to 27 °C). XRD results showed that the synthesized nanoparticles had a cubic zinc blende structure, while microscopic investigations confirmed the particle size to be 7.236 nm on average. UV-Vis spectroscopy showed that the nanoparticles are active in the visible light region. Raman spectroscopy results showed peaks at 302.3 cm−1 and 601 cm−1, which represent the first- and second-order longitudinal optical phonon. Agar well diffusion, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC) assays were conducted to investigate the antimicrobial activity of CdS NPs (50 mg/mL, 25 mg/mL, and 10 mg/mL) against Escherichia coli and Staphylococcus aureus. CdS NPs were effective against both test organisms. However, they were more effective against Gram-negative E. coli. The higher the concentration of CdS NPs, the more effective they were against the test organisms. Furthermore, MBC results showed greater bactericidal activity of CdS NPs at 37 °C. With increasing incidences of antimicrobial resistance against conventional antimicrobial agents, especially in wastewater treatment, nanoparticles are considered promising alternatives and the next generation of antimicrobial agents. Full article
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25 pages, 4782 KB  
Article
Comprehensive Structural and Interfacial Characterization of Laser-Sliced SiC Wafers
by Hong Chen, Seul Lee, Minseung Kang, Hye Seon Youn, Seongwon Go, Eunsook Kang and Chae-Ryong Cho
Materials 2025, 18(24), 5615; https://doi.org/10.3390/ma18245615 - 14 Dec 2025
Viewed by 662
Abstract
Laser slicing has emerged as a promising low-kerf and low-damage technique for SiC wafer fabrication; however, its effects on the crystal integrity, near-surface modification, and charge-transport properties require further clarification. Here, a heavily N-doped 4° off-axis 4H-SiC wafer was sliced using an ultraviolet [...] Read more.
Laser slicing has emerged as a promising low-kerf and low-damage technique for SiC wafer fabrication; however, its effects on the crystal integrity, near-surface modification, and charge-transport properties require further clarification. Here, a heavily N-doped 4° off-axis 4H-SiC wafer was sliced using an ultraviolet (UV) picosecond laser, and both laser-irradiated and laser-sliced surfaces were comprehensively characterized. X-ray diffraction and pole figure measurements confirmed that the 4H stacking sequence and macroscopic crystal orientation were preserved after slicing. Raman spectroscopy, including analysis of the folded transverse-optical and longitudinal-optical phonon–plasmon coupled modes, enabled dielectric function fitting and determination of the plasmon frequency, yielding a free-carrier concentration of ~3.1 × 1018 cm−3. Hall measurements provided consistent carrier density, mobility, and resistivity, demonstrating that the laser slicing process did not degrade bulk electrical properties. Multi-scale Atomic Force Microscopy (AFM), Angle-Resolved X-Ray Photoelectron Spectroscopy (ARXPS), Secondary Ion Mass Spectrometry (SIMS), and Transmission Electron Microscopy (TEM)/Selected Area Electron Diffraction (SAED) analyses revealed the formation of a near-surface thin amorphous/polycrystalline modified layer and an oxygen-rich region, with significantly increased roughness and thicker modified layers on the hilly regions of the sliced surface. These results indicate that UV laser slicing maintains the intrinsic crystalline and electrical properties of 4H-SiC while introducing localized nanoscale surface damage that must be minimized by optimizing the slicing parameters and the subsequent surface-finishing processes. Full article
(This article belongs to the Section Advanced Materials Characterization)
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15 pages, 3958 KB  
Article
Experimental Investigations of Vibration Band Gaps in Platonic 3D Lattice Structures
by Ihab Abu Ajamieh, Vincent Iacobellis and Ali Radhi
Vibration 2025, 8(4), 78; https://doi.org/10.3390/vibration8040078 - 8 Dec 2025
Viewed by 431
Abstract
Vibration band gap structures are advanced materials for vibration wave mitigation from metamaterials to phononic crystals from simple geometrical manipulations. Here, we present geometrical structures, made from platonic solids, that are capable of providing multi-passband frequency ranges with face symmetry in each unit [...] Read more.
Vibration band gap structures are advanced materials for vibration wave mitigation from metamaterials to phononic crystals from simple geometrical manipulations. Here, we present geometrical structures, made from platonic solids, that are capable of providing multi-passband frequency ranges with face symmetry in each unit cell. We fabricated the metamaterial structures using stereolithography, after which we experimentally characterized band gaps through impulse vibration testing. Experimental results have shown that the band gaps can be changed for different types of platonic structures along with the loading direction. This provided a comparison between axial and two bending direction band gaps, revealing ranges where the structures behave in either a “fluid-like” or an “optical-like” manner. Dodecahedron unit cells have exhibited the most promising results, when compared with reduced relative densities and a number of stacking unit cells. We utilized the coherence function during signal processing analysis, which provided strong predictions for the band gap frequency ranges. Full article
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21 pages, 4500 KB  
Article
Spectroscopic Ellipsometry and Luminescence Properties of Low Temperature Sputter-Deposited Zinc Oxide Thin Films: Cryogenic Self-Stress-Induced Crystallization
by M. A. Ebdah, M. E. Kordesch, W. Yuan, W. M. Jadwisienczak, S. Kaya, M. D. Nazzal, A. Ibdah and K. S. Al-iqdah
Crystals 2025, 15(12), 1031; https://doi.org/10.3390/cryst15121031 - 2 Dec 2025
Viewed by 430
Abstract
Zinc oxide (ZnO) thin films were deposited by radio-frequency reactive magnetron sputtering at a cryogenic substrate temperature of −78 °C to explore a novel low-thermal-budget route for semiconductor growth. Despite the extremely low temperature, X-ray diffraction revealed spontaneous partial crystallization of wurtzite ZnO [...] Read more.
Zinc oxide (ZnO) thin films were deposited by radio-frequency reactive magnetron sputtering at a cryogenic substrate temperature of −78 °C to explore a novel low-thermal-budget route for semiconductor growth. Despite the extremely low temperature, X-ray diffraction revealed spontaneous partial crystallization of wurtzite ZnO upon warming to room temperature, driven by strain relaxation and stress coupling at the ZnO/SiO2 interface. Atomic-force and scanning-electron microscopies confirmed nanoscale hillock and ridge morphologies that correlate with in-plane compressive stress and out-of-plane tensile strain. Spectroscopic ellipsometry, modeled using a general oscillator (GO) mathematical model approach, determined a film thickness of 60.81 nm, surface roughness of 3.75 nm, and a direct optical bandgap of 3.40 eV. Photoluminescence spectra exhibited strong near-band-edge emission modulated with LO-phonon replicas at 300 K, indicating robust exciton–phonon coupling. This study demonstrates that ZnO films grown at cryogenic conditions can undergo substrate-induced self-crystallize upon warming, which eliminates the need for thermal annealing. The introduced cryogenic self-crystallization regime offers a new pathway for depositing crystalline semiconductors on thermally sensitive or flexible substrates where heating is undesirable, enabling future optoelectronic and photonic device fabrication under ultra-low thermal-budget conditions. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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19 pages, 969 KB  
Review
Synergistic Effects of Non-Ionizing Radiation in the Targeted Modification of Living Tissues
by Ilya Klabukov, Daria Eygel, Elena Isaeva, Anastas Kisel, Evgeny I. Isaev, Mikhail Potievskiy, Dmitrii Atiakshin, Victoria Shestakova, Denis Baranovskii, Bagavdin Akhmedov, Yana Sulina, Elizabeth Skornyakova, Peter Shegay and Andrey D. Kaprin
Int. J. Mol. Sci. 2025, 26(23), 11415; https://doi.org/10.3390/ijms262311415 - 26 Nov 2025
Cited by 1 | Viewed by 674
Abstract
Non-ionizing radiation and excited states can modify the properties of biological tissues, altering their structure, surface morphology and mechanical properties of the extracellular matrix, and stimulating resident cells. The primary goal of non-ionizing radiation applications is to achieve high precision and controllability in [...] Read more.
Non-ionizing radiation and excited states can modify the properties of biological tissues, altering their structure, surface morphology and mechanical properties of the extracellular matrix, and stimulating resident cells. The primary goal of non-ionizing radiation applications is to achieve high precision and controllability in the processes of modifying biological tissues, allowing for the minimization of damage to surrounding healthy tissues and improving repair processes. The use of the photonic and acoustic methods can contribute to the creation of new materials with specific biological properties, which is particularly important for the development of individualized implants, efficient drug delivery systems, and tissue engineering methods. An important aspect is the development of integrated approaches that combine different types of non-ionizing radiation to achieve a synergistic effect we term a “bosonic concentrate.” For example, the combination of photonic and phononic ultrasonic therapy can improve the penetration of drugs into deeper tissue layers, while the combination of photothermal and acoustic exposure can increase the precision and efficiency of tumor cell removal. This review discusses the effects underlying the potential treatment options for biological tissue modification to improve their physiological relevance based on various bosonic concentrate combinations. In particular, we will discuss how low-energy acoustic phonons (characteristic energy 0.03–0.1 eV) could create tissue-specific spatially resolved structures that serve as matrices for optical photons (1–3 eV) and excitons (~0.1 eV) and how they could be focused and dissipated to mediate biochemical reactions. All of them are capable of propagating in living tissues, mediating changes at the cellular and molecular levels. Full article
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9 pages, 2279 KB  
Article
Influence of Annealing Temperatures on Raman and Optical Absorption Spectra of TiO2 Nanorod Thin Film Coatings
by Shangrong Chen and Hong Li
Coatings 2025, 15(11), 1338; https://doi.org/10.3390/coatings15111338 - 18 Nov 2025
Viewed by 446
Abstract
Titanium dioxide (TiO2) is an important semiconductor material widely used in both fundamental studies and technological applications. Herein, TiO2 nanorod thin film coatings were fabricated on transparent conductive fluorine-doped tin oxide (FTO) substrates using a hydrothermal synthesis approach, followed by [...] Read more.
Titanium dioxide (TiO2) is an important semiconductor material widely used in both fundamental studies and technological applications. Herein, TiO2 nanorod thin film coatings were fabricated on transparent conductive fluorine-doped tin oxide (FTO) substrates using a hydrothermal synthesis approach, followed by annealing at various temperatures. The effects of annealing temperatures on the Raman and optical absorption spectra were systematically investigated to elucidate the behavior of Raman-active lattice vibrations and optical transitions. As the annealing temperatures increased, both the full width at half maximum of the Raman vibrational modes and the band gap of the TiO2 nanorod thin films decreased. These trends indicate enhanced crystallinity and phonon lifetimes at higher annealing temperatures. The longer phonon lifetimes contribute to reduced electron–hole recombination, while the narrower band gap extends the optical absorption range into the visible region. This study provides valuable insights into the relationship between annealing temperatures and the structural, vibrational and optical properties of rutile TiO2 nanorod thin film coatings, highlighting their potential for improved performance in photoelectrocatalytic and optoelectronic applications. Full article
(This article belongs to the Section Thin Films)
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20 pages, 4333 KB  
Article
Hydrogen Storage Capacity and Optoelectronic Response of Mechanically and Thermally Stable Lithium-Based Tetrahydrates (LiXH4, X = B, Al, Mn), a DFT Approach
by Ahmad Hussain, Nawishta Jabeen, Ali Yaqoob, Aseel Smerat, Muhammad Adnan Qaiser and Naflaa A. Aldawsari
Crystals 2025, 15(11), 990; https://doi.org/10.3390/cryst15110990 - 16 Nov 2025
Viewed by 536
Abstract
In this work, density functional theory (DFT)-based first-principles investigations are performed by Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional in the CASTEP code. These simulations provide the insights of the structural, electronic, optical, thermodynamic, mechanical and hydrogen storage gravimetric ratios of [...] Read more.
In this work, density functional theory (DFT)-based first-principles investigations are performed by Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional in the CASTEP code. These simulations provide the insights of the structural, electronic, optical, thermodynamic, mechanical and hydrogen storage gravimetric ratios of lithium-based tetrahydrides (LiBH4, LiAlH4, and LiMnH4) for hydrogen storage and photovoltaic (PV) applications. All these structures crystallize in orthorhombic Cmcm (No. 63) geometry with different lattice parameters and bonding strengths. Thermodynamic stabilities of hydrides are obtained by dispersion of phonons and phonon density of states. The measured band gaps of hydrides are 3.81 eV (LiBH4), 4.60 eV (LiAlH4), and 0.53 eV (LiMnH4), which are calculated by GGA-PBE approach. Moreover, the optical characteristics with strong optical activity are observed from visible to ultraviolet (2 eV to 6 eV) regions. High dielectric response between 6 and 8 and absorption coefficient up to 105 cm−1 for hydrides are observed. Debye temperature has exceeded from 300 K to 600 K for all hydrides and saturation occurred closer to Dulong–Petit limit ~75 J mol−1 K−1. Mechanical stability in hydrides has been observed by Born-Hung mechanical stability criterion, demonstrating ductile nature. These natural hydrides have shown exceptional hydrogen storage capacities, as 18.5 wt% for LiBH4, 10.6 wt% for LiAlH4, and 6.1 wt% for LiMnH4, are measured; these values have exceeded the U.S department of energy (DOE) targets (5.5 wt% H2). These analyses prove that LiXH4 (X = B, Al, Mn) hydrides are promising candidates for solid state hydrogen storage materials. Full article
(This article belongs to the Section Materials for Energy Applications)
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13 pages, 1918 KB  
Article
Low-Frequency Phonon Scattering in Wurtzite Cadmium Sulfide: An Off- and Near-Resonance Raman Spectroscopy Study
by Carlos Israel Medel Ruiz, Roger Chiu, Jesús Ricardo Sevilla Escoboza, Jesús Castañeda Contreras, Francisco Gerardo Peña Lecona and Jesús Muñoz Maciel
Solids 2025, 6(4), 61; https://doi.org/10.3390/solids6040061 - 4 Nov 2025
Viewed by 1480
Abstract
Phonons, the quantized lattice vibrations, are fundamental for a wide range of phenomena in condensed matter systems. In particular, low-frequency phonons significantly influence electrical conductivity, thermal transport, and the optical properties of solid-state materials. Although there is considerable literature on cadmium sulfide (CdS) [...] Read more.
Phonons, the quantized lattice vibrations, are fundamental for a wide range of phenomena in condensed matter systems. In particular, low-frequency phonons significantly influence electrical conductivity, thermal transport, and the optical properties of solid-state materials. Although there is considerable literature on cadmium sulfide (CdS) phonons—studied, for example, using resonance Raman spectroscopy—up-to-date information on the low-frequency phonons of this important semiconductor is still lacking. In this study, Raman spectroscopy under off- and near-resonance conditions is employed to investigate the low-frequency phonon in wurtzite CdS single crystals. Under off-resonance conditions, the spectrum exhibits multiple low-intensity peaks, which were analyzed through curve fitting. In contrast, the near-resonance spectrum shows an intense, broad band that was deconvoluted into its constituent components, including an antiresonance feature that was mathematically modeled for the first time in CdS. The results demonstrate that Raman scattering intensity in both regimes provides valuable insights into the low-frequency phonon modes of CdS. These findings enhance our understanding of the material’s vibrational properties and may facilitate the development of more efficient CdS-based optoelectronic devices. Full article
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24 pages, 10080 KB  
Article
Exploring Structural, Optoelectronic, Phonon, Spintronic, and Thermodynamic Properties of Novel Full-Heusler Compounds TiMCu2 (M = Al, Ga, In): Eco-Friendly Materials for Next-Generation Renewable Energy Technologies
by Zeesham Abbas, Amna Parveen, H. I. Elsaeedy, Nejla Mahjoub Said and Mohd Taukeer Khan
Crystals 2025, 15(10), 876; https://doi.org/10.3390/cryst15100876 - 10 Oct 2025
Viewed by 561
Abstract
This work presents a comprehensive first-principles investigation of the structural, electronic, magnetic, optical, and thermodynamic properties of Ti-based full-Heusler compounds TiMCu2 (M = Al, Ga, In). Using density functional theory within the GGA+U framework, the compounds were optimized and analyzed to evaluate [...] Read more.
This work presents a comprehensive first-principles investigation of the structural, electronic, magnetic, optical, and thermodynamic properties of Ti-based full-Heusler compounds TiMCu2 (M = Al, Ga, In). Using density functional theory within the GGA+U framework, the compounds were optimized and analyzed to evaluate their stability and potential for functional applications. The results confirm robust structural and dynamic stability, as verified by elastic constants and phonon dispersion curves. All studied systems exhibit metallic character with pronounced spin polarization, while TiGaCu2 shows the strongest total magnetization, highlighting its suitability for spintronic devices. Optical analyses reveal strong absorption across the visible and near-UV regions, low reflectivity, and favorable dielectric behavior, indicating promise for photovoltaic and optoelectronic applications. Thermodynamic modeling further confirms stability under high temperature and pressure, reinforcing their practical viability. Overall, the TiMCu2 family demonstrates multifunctional characteristics, positioning them as eco-friendly and cost-effective candidates for next-generation renewable energy, spintronic, and optoelectronic technologies. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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11 pages, 2227 KB  
Article
Effect of LaF3 on Thermal Stability of Na-Aluminosilicate Glass and Formation of Low-Phonon Glass-Ceramics
by Marcin Środa, Szymon Świontek and Maciej Szal
Crystals 2025, 15(10), 859; https://doi.org/10.3390/cryst15100859 - 30 Sep 2025
Viewed by 547
Abstract
This study examines the impact of varying the content of lanthanum oxide and lanthanum fluoride on the formation of glass-ceramics and their effect on the thermal stability of Na-aluminosilicate glasses, depending on the type and concentration of the raw material used. The aim [...] Read more.
This study examines the impact of varying the content of lanthanum oxide and lanthanum fluoride on the formation of glass-ceramics and their effect on the thermal stability of Na-aluminosilicate glasses, depending on the type and concentration of the raw material used. The aim of this study is to obtain a fluoride crystalline phase in the glassy matrix. Such a phase, due to its low phonon energy, increases the probability of radiative transitions (decay) of optically active lanthanide dopants, thereby enhancing luminescence. The scope of the work included the preparation of two glass series with varying amounts of La2O3 and LaF3 to determine the glass-forming range and to identify the characteristic temperatures of the glasses using Differential Thermal Analysis. It was found that increasing the La2O3 content above 10 mol% in this glass leads to exceeding the target melting temperature (1400 °C) of the glass batch. In contrast, the introduction of 10 mol% LaF3 prevents the formation of homogeneous glass. Based on these results, a controlled crystallization process was designed, and the resulting crystalline phases were identified using X-ray diffraction (XRD). In the base glass, two crystalline phases were identified: Na2O·Al2O3·SiO2 and Na2SiO3. For the La-oxide series, the crystallization of NaAlSiO4 and La2SiO5 was confirmed. In the case of the La-fluoride series, the formation of LaF3 was observed. It was found that by introducing an appropriate amount of LaF3 (7.5 mol%) into the aluminosilicate network, it is possible to obtain a glass suitable for controlled crystallization, leading to the formation of a low-phonon LaF3 phase. Full article
(This article belongs to the Section Hybrid and Composite Crystalline Materials)
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13 pages, 2571 KB  
Article
Operando NRVS on LiFePO4 Battery with 57Fe Phonon DOS
by Alexey Rulev, Nobumoto Nagasawa, Haobo Li, Hongxin Wang, Stephen P. Cramer, Qianli Chen, Yoshitaka Yoda and Artur Braun
Crystals 2025, 15(10), 841; https://doi.org/10.3390/cryst15100841 - 27 Sep 2025
Cited by 1 | Viewed by 1197
Abstract
The vibration properties of materials play a role in their conduction of electric charges. Ionic conductors such as electrodes and solid electrolytes are also relevant in this respect. The vibration properties are typically assessed with infrared and Raman spectroscopy, and inelastic neutron scattering, [...] Read more.
The vibration properties of materials play a role in their conduction of electric charges. Ionic conductors such as electrodes and solid electrolytes are also relevant in this respect. The vibration properties are typically assessed with infrared and Raman spectroscopy, and inelastic neutron scattering, which all allow for the derivation of the phonon density of states (PDOS) in part of a full portion of the Brioullin zone. Nuclear resonant vibration spectroscopy (NRVS) is a novel method that produces the element-specific PDOS from Mössbauer-active isotopes in a compound. We employed NRVS operando on a pouch cell battery containing a Li57FePO4 electrode, and thus could derive the PDOS of the 57Fe in the electrode during charging and discharging. The spectra reveal reversible vibrational changes associated with the two-phase conversion between LiFePO4 and FePO4, as well as signatures of metastable intermediate states. We demonstrate how the NRVS data can be used to tune the atomistic simulations to accurately reconstruct the full vibration structures of the battery materials in operando conditions. Unlike optical techniques, NRVS provides bulk-sensitive, element-specific access to the full phonon spectrum under realistic operando conditions. These results establish NRVS as a powerful method to probe lattice dynamics in working batteries and to advance the understanding of ion transport and phase transformation mechanisms in electrode materials. Full article
(This article belongs to the Section Materials for Energy Applications)
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