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Two-dimensional (2D) phthalocyanine materials are periodic and ordered material systems formed by extending phthalocyanine or metal phthalocyanine molecules as structural units within a 2D plane through covalent or non-covalent interactions. As planar macrocyclic molecules with an 18π-electron conjugated system, phthalocyanine compounds provide an ideal molecular platform for constructing functional 2D materials due to their high structural stability, excellent physicochemical properties, and flexible molecular modifiability. This article systematically reviews the research progress of 2D phthalocyanine materials from molecular design to functional applications. Firstly, the discovery process, molecular structural characteristics, synthesis methods, and basic properties of phthalocyanine compounds as building blocks are introduced. Then, the structural basis, classification system, and top-down and bottom-up synthesis strategies of 2D phthalocyanine materials are elaborated. In terms of property research, the electronic structure and magnetic tuning mechanism of 2D phthalocyanine materials are discussed in detail, revealing the regulatory effects of central metal type, axial ligand modification, α-site substitution, and strain engineering on the material's band structure, magnetic ground state, and topological properties. The characteristic optical absorption (B-band and Q-band) of phthalocyanine compounds and their tuning strategies in the near-infrared region are systematically analyzed, and the optical application progress of 2D phthalocyanine materials in optoelectronic devices, photodynamic therapy, and other fields is summarized. In addition, the application exploration of these materials in catalytic conversion, gas detection and separation, clean energy storage, and other fields is reviewed, demonstrating their research value as multifunctional platforms. Finally, in response to the current challenges such as limited elemental systems, single network configurations, and insufficient optoelectronic performance, future research directions including expanding the main-group element system, innovating 2D network configurations, and achieving synergistic chemical modification and physical regulation are proposed. This review aims to provide a systematic theoretical reference for the rational design and functional application of 2D phthalocyanine materials.

In modern technology, optical readout of magnetic information is conventionally achieved by the magneto-optical Kerr effect, i.e., polarization rotation of reflected light. The Kerr rotation is sensitive to time-reversal symmetry breaking and generally proportional to magnetization, enabling optical readout of the ↑ and ↓ spin states in ferromagnets. By contrast, antiferromagnets with a collinear antiparallel spin arrangement have long been considered inactive to such magneto-optical responses, because of [Formula: see text] (time-reversal [Formula: see text] followed by translation t) symmetry and lack of macroscopic magnetization. Here, we report the identification of a large magneto-optical Kerr effect induced by collinear antiferromagnetic order, through detailed measurements of a room-temperature antiferromagnetic insulator α [Formula: see text] [Formula: see text]. Our first-principles calculations successfully reproduce both the absolute magnitude and spectral shape of the Kerr rotation and ellipticity with remarkable accuracy, which unambiguously proves that it originates from a [Formula: see text]-symmetry-broken collinear antiferromagnetic order, rather than magnetization. This compound hosts temperature-dependent transition between easy-plane and easy-axis antiferromagnetic states, and their contrasting behaviors suggest that the selection rule is governed by the detail of magnetic symmetry. The present results demonstrate that even a simple collinear antiferromagnetic order can induce a large magneto-optical Kerr effect, and highlight [Formula: see text]-symmetry-broken antiferromagnets as a promising material platform for highly sensitive optical detection of [Formula: see text] and [Formula: see text] spin states.

The preparation of new magnetic materials is important because of their potential application in various electronic components. In the present work, the synthesis of glass-crystalline materials in the system Na2O-MnO-SiO2-Fe2O3 prepared by applying melt-quenching is reported. The phase composition as studied by X-ray diffraction and Raman spectroscopy reveals the precipitation of monophase MnxFe3-xO4 based solid solutions. The microstructure is studied by scanning electron and optical microscopy and shows bulk crystallization and the presence of polygon-shaped as well as of dendritic crystals, depending on the iron oxide concentration and used raw materials. Mössbauer spectra show that in the amorphous matrix the Fe ions are mainly present as Fe3+ in tetrahedral coordination and as Fe3+ in a solid solution with the composition MnxFe3-xO4. The simultaneous presence of MnFe2O4 (jacobsite) and a Mn-containing solid solution based on Fe3O4 (magnetite) is suggested. The room temperature magnetic properties were studied by vibrating sample magnetometer and reveal ferrimagnetic properties for all investigated glass-crystalline materials.

The rapid evolution of next-generation electronics urgently demands high-performance functional materials. Two-dimensional (2D) semiconductors, characterized by tunable bandgaps, magnetic properties, and excellent optical and electronic properties, hold significant potential for applications in nanoelectronic devices, magnetic storage, and optoelectronics. However, the high computational cost of traditional Density Functional Theory (DFT) severely restricts large-scale high-throughput screening. Meanwhile, problems such as insufficient datasets and non-uniform data quality remain prevalent. Against this background, machine learning (ML), which captures intricate nonlinear correlations and accelerates the discovery of novel materials, has emerged as an efficient technical approach. This review systematically summarizes recent advances in ML-driven property prediction for 2D semiconductors. It first elaborates the fundamental properties and classifications of 2D semiconductors, and then compares traditional computational simulations with ML algorithms, clarifying the distinct advantages of data-driven approaches. Subsequently, this work focuses on the latest progress in predicting critical properties, including bandgap, magnetism, and other physical characteristics. For bandgap prediction, classical algorithms such as random forests are compared with deep learning models represented by graph neural networks. The results demonstrate that deep learning performs much better in low-data regimes and complex material systems. For magnetic property prediction, the impact of feature engineering strategies on model accuracy and efficiency is systematically analyzed. In addition, the research progress of other physical property prediction tasks is briefly summarized. Finally, future research directions for machine learning, including standardized materials databases, physics-informed machine learning, multimodal modeling, and the integration of machine learning with experimental and theoretical methods, are outlined to address challenges in data quality, model interpretability, and cross-system generalization ability. This work aims to provide a systematic theoretical foundation and methodological guidance for research on two-dimensional semiconductor materials assisted by machine learning.

Quantum spin liquids can arise from Kitaev magnetic interactions, and to exhibit fractionalized excitations with the potential for a topological form of quantum computation. This review surveys recent experimental and theoretical progress on the pursuit of phenomena related to Kitaev magnetism in layered and exfoliatable materials, which offer numerous opportunities to apply powerful techniques from the field of atomically thin materials. We primarily focus on the antiferromagnetic Mott insulator α-RuCl3, which exhibits Kitaev couplings and is readily exfoliated to single-or few-layer sheets, and thus serves as a test bed for developing probes of Kitaev phenomena in atomically thin materials and devices. We introduce the Kitaev model and how it is realized in α-RuCl3 and other material candidates; and cover α-RuCl3 synthesis and fabrication into van der Waals heterostructure devices. A key discovery is a work-function-mediated charge transfer that heavily dopes both the α-RuCl3 and proximate materials, and can enhance Kitaev interactions by up to 50%. We further discuss a wide range of recent results in electronic transport and optical and tunneling spectroscopies of α-RuCl3 devices. The experimental techniques and theoretical insights developed for α-RuCl3 establish a framework for discovering and engineering superior two-dimensional Kitaev materials that may ultimately realize elusive quantum spin liquid phases.

The development of new magnetic materials with tunable properties has been the focus of significant research because of the quick development of spintronics, which utilizes the intrinsic spin of electrons in addition to their charge. Although Co3O4 is a promising material for high-end spintronic devices because of its well-defined magnetic hysteresis, its weak ferromagnetic nature results in low saturation magnetization. In this work, a simple sol-gel approach was employed to synthesize Sr-doped Co3O4 nanorods, which were successfully obtained with varying Sr dopant concentrations (1%, 2%, and 3%). With the incorporation of XRD, Raman Spectra, TEM, XPS, UV-Vis spectroscopy, and VSM, the structural, morphological, chemical, optical, and magnetic properties have all been examined. For both pure and doped samples, the XRD data validate the spinel cubic phase Co3O4 crystalline structure with the space group Fd3m. The diameter and length of a typical individual nanorod, displayed in TEM images of 3% Sr-doped Co3O4, are 14 and 99 nm, respectively, with an aspect ratio of 7.1 nm. The Sr-doped Co3O4 NPs' X-ray photoelectron spectroscopy (XPS) shows evidence of dopant incorporation. As the Sr content rises, the band gap falls from 1.50 eV to 1.31 eV, according to UV-Vis spectra. A weak ferromagnetism is established due to the doping, as evidenced by the notable 3% Sr-doped Co3O4 nanorods with a robust ferromagnetic characteristic, which exhibit a maximum saturation magnetization of 0.59 emu/g at room temperature, higher than that of pristine Co3O4 nanostructures. Additionally, this material contributes to a coercivity of 293.8 Oe and a remanence of 0.05 emu/g. 2% Sr-doped Co3O4 exhibited the highest zone of inhibition against S. aureus (18 ± 0.32 mm at 1 mg/ml) among the studied samples, but pristine Co3O4 was the most effective against E. coli (15 ± 0.24 mm at 1 mg/ml). Thus, Sr-doped Co3O4 nanorods' potential as a promising bioactive material with antimicrobial applications is highlighted by their antibacterial activity. These findings denote the significance and enormous potential of Sr-doped Co3O4 in the development of high-performance spintronic devices and antimicrobial applications.

All-optical control of antiferromagnetic order is essential for realizing next-generation energy-efficient spintronic and high-speed memory applications. However, the optical writing of antiferromagnetic domains remains a fundamental challenge, because conventional opto-magnetic recording techniques rely on net magnetization, which is absent in antiferromagnets. In certain multiferroic antiferromagnets, the magnetic toroidal moment provides an additional degree of freedom through its inherent magnetoelectric coupling, which manifests as directional asymmetry in light propagation. Here we demonstrate the all-optical writing of antiferromagnetic domains using the inverse optical magnetoelectric effect in ferrotoroidic LiNiPO4, driven solely by reversing the light propagation direction. This directional control arises from a strong coupling between the photon linear momentum and the magnetic toroidal moment, enabling non-volatile, deterministic and repeatable switching between time-reversed domains with arbitrary light polarization. Our findings establish an inverse optical magnetoelectric effect as a distinct mechanism for manipulating antiferromagnetic order, opening a new paradigm in opto-magnetism driven by photon momentum.

To develop novel high-performance deep-ultraviolet (deep-UV) nonlinear optical (NLO) materials, two series of complexes (Ta@Si16-C60 and Ta@Si16-BO2@C60) were designed by integrating the superalkali Ta@Si16, C60 fullerenes, and the superhalogen BO2. The results indicate that all complexes possess high structural stability, as reflected by significantly negative interaction energies. Compared to Ta@Si16-C60, the corresponding Ta@Si16-BO2@C60 complexes exhibit significant enhancements in both linear and nonlinear optical properties, which are reflected by their isotropic polarizabilities and first hyperpolarizabilities, respectively. Taking the most stable systems (A for Ta@Si16-C60; D-BO2, and E-BO2 for Ta@Si16-BO2@C60) as representative cases, the spatial contribution and structural origin of the hyperpolarizability were clarified through analyses of hyperpolarizability tensor and hyperpolarizability density, respectively. Molecular orbital and hole-electron analyses of crucial excited states further deepen the understanding of the electronic excitation nature of these key complexes. UV-vis absorption spectra confirm that all complexes have a deep-UV transparent region (≤200 nm), highlighting their potential as new deep-UV NLO molecular candidates. This work provides valuable insights for the rational design of high-performance deep-UV NLO materials based on superatom-based complexes.

Two-dimensional magnetic semiconductors have recently attracted considerable attention owing to their potential for integrating charge, spin, and optical functionalities in next-generation nanoelectronics and spintronic devices. However, achieving efficient and controllable spin-polarized transport, particularly beyond conventional thermoelectric mechanisms, remains a major challenge, and the role of symmetry breaking and spin-selective optical transitions is still not fully understood. This work researches the structural stability, electronic properties, magnetic characteristics, thermoelectric, and optoelectronic performance of VSi2N4, VGe2N4, and Janus VSiGeN4 through first-principles calculations combined with the nonequilibrium Green's functional. Calculations indicate that all three are dynamically and thermodynamically stable narrow-bandgap semiconductors and exhibit spin-orbit coupling-induced splitting. Magnetic calculations reveal that VSi2N4 exhibits strong ferromagnetic coupling with an X-direction easy magnetization axis, while Ge substitution shifts the easy magnetization axis of VGe2N4 to the Z-direction and weakens the exchange interaction. The Janus VSiGeN4 maintains a Z-direction easy magnetization axis while partially retaining strong ferromagnetic coupling. Thermoelectric analysis indicates that VGe2N4 exhibits the strongest dimensionless figure of merit. Furthermore, optoelectronic analyses reveal strong spin-selective photoresponses in all three systems, enabling the generation of purely spin-polarized photocurrents, a feature that is unattainable in conventional thermoelectric effects. Specifically, VSi2N4 and VGe2N4 exhibit photocurrent peaks at 1.3 eV photon energy under 180° linearly polarized light, while VSiGeN4 shows the highest photocurrent response (18.7 mA/W) at 1.7 eV under 90° polarization due to symmetry breaking. This work provides a theoretical foundation for designing multifunctional two-dimensional spintronic and optoelectronic devices.

This study offers a thorough and systematic examination of the hot electron energy-loss rate (ELR) within GaSb/InAs, GaAs/AlAs, and GaN/AlN finite-square geometrical QWs owing to electron-longitudinal optical (LO)-phonon coupling via the Fröhlich interaction under a quantizing magnetic field by using the electron-temperature-based formalism. Synchronously, the findings obtained in these GaSb/InAs, GaAs/AlAs, and GaN/AlN finite-depth-well confinement layers are compared to infinite-depth-well counterparts. The primary outcomes are derived as the following: the analytical formulation governing the ELR in GaSb/InAs, GaAs/AlAs, and GaN/AlN finite-depth QWs is derived by explicitly calculating for the optic-phonon interaction of hot-electrons. The results derived from the numerical study clarify how the hot-electron ELR responds to variation not only in the Landau-quantizing field, the well-layer thickness, and the effective-carrier temperature but also the surface-carrier density. Our evidence findings establish that among the GaSb/InAs, GaAs/AlAs, and GaN/AlN finite-depth QW materials considered, the GaN/AlN-based QW delivers the strongest hot-electron ELR response, the GaAs/AlAs-based counterpart follows with a reduced magnitude, while the GaSb/InAs-based QW yields the weakest dissipation. Concurrently, the derived results confirm that a finite-square confining potential markedly suppresses the hot-electron ELR in GaSb/InAs, GaAs/AlAs, and GaN/AlN QWs when compared with their infinite-depth counterparts. The ELR within QW heterostructures is appreciably impacted by confinement potentials. This highlights the important role of quantum confinement engineering in controlling 2D electronic energy relaxation. Therefore, adjusting the confinement potential shape or the quantum well depth can effectively enhance hot-electron dynamics and overall device efficiency within QW-based optoelectronic applications, without changing the materials. This work opens up promising avenues for advancing optoelectronic devices employing finite-square confining potential QWs.

Polyoxometalate (POM) supramolecular gels are a growing family of materials, both for understanding fundamental self-assembly and fabricating flexible monolithic materials that retain the function of metal oxides. Here, we exploited the pH-dependent speciation of polyoxoniobates (PONbs), targeting the formation of PONb-containing supramolecular gels that contain other low molecular weight components (silicate, germanate, phosphate, and carbonate). The introduction of gaseous CO2 into aqueous hexaniobate solutions resulted in the formation of both new crystalline phases and highly transparent gels. The crystalline phases, formulated Cs24[Nb7O22(NbO(CO3)2)9(Si3O9)]·19.6H2O and Cs21Na3[Nb7O22(NbO(CO3)2)9(Ge3O9)]·33.6H2O are templated by a rare planar [X3O9]6- (X = Si, Ge) ring. Crystalline phases were not obtained with phosphate; instead, the gels contain a mixture of phosphate-centred PONbs and network-forming phosphate. POM speciation within the gels, physical properties, and assembly mechanisms were benchmarked by solution and solid-state nuclear magnetic resonance (NMR) spectroscopy, vibrational spectroscopies, small-angle X-ray scattering (SAXS), and thermogravimetry-mass spectroscopy. Optical analysis and dielectric behavior of the gels confirmed that they are highly transparent ionic and electronic conductors. The alkali and hydroxide concentration controls the formation of crystalline materials or supramolecular gels while maintaining the same network building blocks, providing a rare opportunity to describe the molecular-level structure of inorganic amorphous materials.

This first-principles GGA+U study thoroughly examines the electronic, optical, elastic, and thermoelectric nature of NdCuSO and PrCuSO rare-earth oxychalcogenides. Structural optimizations confirm thermodynamic stability having negative formation energy values of -3.24 eV f.u.-1 and -3.46 eV f.u.-1, and cohesive energies of -4.21 eV f.u.-1 and -4.63 eV f.u.-1 for NdCuSO and PrCuSO, respectively. Electronic band structures demonstrate intrinsic half-metallicity, with the spin-up case being metallic with the Fermi level crossing the conduction band, while the spin-down case shows semiconductor nature with energy gap values of ∼1.2 eV (NdCuSO) and ∼1.0 eV (PrCuSO), leading to approximately 100% spin polarization. The density of states study revealed dominating Cu-3d states at the valence band edge, and Nd/Pr-4f states ranging from 2-4 eV in the conduction band, and deep O-2p/S-3p bonding states, confirming significant orbital-resolved hybridization and magnetic asymmetry. Elastic constants satisfy the criteria of mechanical stability, with medium-stiffness (B = 87.8-91.7 GPa, Y = 118-126 GPa), ductile behaviour (B/G 1.9 with positive Cauchy pressure), and high elastic anisotropy (A = 0.91-0.95). Optical spectra were displayed showing high static dielectric constants, strong interband transitions at less than 2 eV, low visible reflectivity (less than 0.3), noticeable UV absorption at 7-12 eV, and plasmon resonances at 15-18 eV, showing their suitability for the optoelectronics technologies and UV-photonic. Between 300-500 K, the conduction of n-type was predicted because of the decrease in Seebeck coefficients between -6.5 to -9.2 µV K-1 in NdCuSO, and -7.2 to -10.3 µV K-1 in PrCuSO material. The ZT rises to 0.48 and 0.41, driven by greater electrical conductivity along with lower thermal conductivity in NdCuSO material.

Chiral spin textures, such as spin spirals and skyrmions, are key to advancing spintronics by enabling ultrathin, energy-efficient memory, and high-density data storage and processing. However, their realization remains hindered by the scarcity of suitable host materials and the formidable experimental challenges associated with the characterization of these intricate chiral magnetic states. Here, we report the observation of tunable chiral magnetic textures in van der Waals magnet CrPS4 with nonlinear optics. These tunable textures exhibit strong chiral third-order nonlinear optical responses, driven by interlayer and intralayer spin couplings under varying magnetic fields and temperatures. These pronounced chiral nonlinear optical responses highlight the potency and high sensitivity of the nonlinear optical readout for probing non-collinear magnetic orders. Moreover, our findings position van der Waals magnets and their heterostructures as an exceptional platform for reconfigurable spin-photonics and spintronics, unifying optical, electrical, and magnetic properties through unique intralayer and interlayer spin coupling properties and effective spin interaction between photons and electrons.

Circular dichroism originates from symmetry breaking in a material structure and leads to differential absorption of left-handed and right-handed circularly polarized light. However, circular dichroism in most materials is inherently weak and spectrally narrow, especially in the mid-to-far infrared. Here we uncover giant infrared circular dichroism in the magnetic-field-forced Weyl semimetal Mn(Bi,Sb)2Te4 driven by extreme particle-hole symmetry breaking. Helicity-resolved magneto-infrared spectroscopy reveals circular dichroism exceeding 3,000 mdeg (~130 mdeg nm-1) with an above-degree response extending over the 6-13 μm spectral range. The optical resonances are enhanced by a strong band nesting effect intrinsic to the Landau levels of type-II Weyl dispersion. A symmetry-based k·p model reproduces these magneto-infrared responses and demonstrates that magnetization-induced asymmetric spin-orbit coupling generates particle-hole symmetry breaking, which suppresses spin-up, parity-even wavefunction components in the valence Landau band and thereby produces pronounced optical helicity-selectivity. Our findings establish particle-hole symmetry breaking as an effective route towards helicity-resolved optical control in quantum materials.

Radicals arranged in a two-dimensional (2D) hexagonal network can offer various exotic magnetic, electronic, and optical properties that find application in electronics/spintronics. However, direct synthesis remains challenging due to the scarcity of stable, symmetry-matched radical building blocks. Here, we report the bottom-up synthesis of hexagonal 2D radical covalent organic frameworks (RCOFs) with unpaired electrons at the nodes of the frameworks. A planar verdazyl radical amine (V-NH2) undergoes Schiff-base condensation with aldehydes to afford highly crystalline hexagonal RCOFs (VTPT and VPMT). The spin density was precisely controlled through the selection of building blocks with modulated spin-spin distances. The EPR and SQUID measurements confirmed a high spin concentration with antiferromagnetic interactions at low temperature, which is further tuned by interlayer interactions. Thin films of VTPT exhibited preferential in-plane orientation with enhanced photoconductivity, attributed to improved π-conjugation. These findings establish a direct route to RCOFs and underscore their potential as pseudo 1-dimensional antiferromagnetic materials.

4,4'- and 2,4'-bis(olympicenyl) diradicals with twisted conformations were synthesized, and their magnetic properties were elucidated. Contrary to predictions of antiferromagnetic coupling for the 4,4'-diradical and ferromagnetic coupling for the 2,4'-diradical, both exhibit antiferromagnetic coupling with similarly small singlet-triplet gaps (-0.27 and -0.30 kcal/mol). A spatially segregated two-spin model yields spin-spin distances of 5.2 and 6.0 Å. Both display long spin relaxation times. These findings provide insight into the rational design of molecular spin materials.

This work investigated the effects of treatment duration and magnetic stirring, compared with sonozonation, on the defect chemistry and multifunctional properties of nickel oxide nanoparticles (NiONPs). The primary aim was to determine how synthesis duration (1, 3, and 5 h) and the sonozonation process influence the nanoparticle structural, electrical, thermal, and magnetic properties of NiONPs. The findings indicated a specific fragmentation-growth process exclusive to sonozonation. The particle size initially dropped from 20.37 nm at 1 h to a minimum value of 12.92 nm at 3 h, before increasing to 21.5 nm at 5 h. Hexagonal-like morphology was observed in all samples. Using XRD and EDX, the multiphase presence of NiO, NiOOH, and Ni2O3 was confirmed in all samples, revealing a notable bulk oxygen deficiency in the SO-3 h, sample, which exhibited 82.68 atomic% of Ni. The SO-1 h sample exhibited the maximum coercive field (Hc) of 587.189 Oe and a squareness ratio (SQR) of 0.054. The SO-3 h sample analysis confirms optimum conditions for magnetization, resulting in a peak magnetization (M) of 0.585 emu/g and the narrowest band gap, 2.82 eV. Sonozonation enhanced defect engineering and resulted in a maximum oxygen vacancy (Vo) concentration of 31.0% for SO-5 h. The Stirr-5 h sample showed increased surface non-stoichiometry with an Odef / Olat ratio of 1.688 and a wider optical band gap of 3.17 eV. Sonozonation is presumably effective for bulk stoichiometric modification, while magnetic stirring produces surface vacancies and widens the band gap. The current study shows improved p-type oxides for high-performance magnetic storage media and high-efficiency catalytic surfaces.

The ability to control the spatial organization of nanoscale building blocks into well-defined architectures remains a major challenge in materials science, as collective optical, electronic, magnetic, and catalytic properties often emerge from their precise arrangement. In plasmonic systems, coupling between localized surface plasmon resonances (LSPR) enables nanoscale light manipulation, yet current assembly strategies typically produce disordered architectures that limit practical applications. Here, we report a geometry-controlled assembly approach that directs gold@silver core-shell nanorods into vertically aligned configurations on individual colloidal templates. By exploiting a size-dependent "magic number" effect between nanorods and templates, we precisely control interparticle spacing and orientation, preserving the intrinsic optical response of individual nanorods while enabling collective mesoscale control. This strategy provides a general framework for assembling nanostructures with tunable optical properties, bridging colloidal dispersions and functional solid-state architectures. As a proof of concept, we demonstrate highly reproducible surface-enhanced Raman scattering (SERS) platforms with enhancement factors exceeding 106 and excellent uniformity. Beyond SERS, this approach offers a versatile route for engineering plasmonic and hybrid materials for photonics, sensing, and nanoscale energy conversion, where geometry-driven interactions determine functional performance.

We systematically investigate the structural, electronic, magnetic, optical, and spin-dependent thermoelectric features of the half-Heusler CoTiTe alloy using first-principles calculations. Structural optimization confirms that the FM-type 2 configuration is the most energetically favorable phase with a negative formation energy of -0.47 eV/atom. Thermodynamic, mechanical, dynamical, and thermal stability are validated through convex hull analysis, elastic constants, phonon dispersion spectra, and AIMD simulations up to 900 K. CoTiTe exhibits high mechanical rigidity combined with ductile behavior. GGA + U calculations confirm half-metallic ferromagnetism (1 μB/f.u.) in accordance with the Slater-Pauling rule, highlighting its potential for spintronic applications. Broadband optical absorption (visible to UV) and high infrared reflectivity demonstrate its potential for spintronics and optoelectronics. Phonon transport is dominated by low-frequency acoustic modes and shows strong temperature-dependent suppression, resulting in low lattice thermal conductivities of 1.76 W/mK at 300 K and 0.587 W/mK at 900 K. Finally, the spin-dependent thermoelectric analysis demonstrates that the spin figure of merit significantly exceeds the charge counterpart, reaching enhanced values at elevated temperatures, thereby positioning CoTiTe as a promising candidate for spin-caloritronics and multifunctional energy applications.