Search Results (212)

Al-doped zinc oxide (AZO) thin films were deposited by RF magnetron sputtering using a simple doping approach: aluminum tape was placed directly on the ZnO target. The work focused on understanding how Al incorporation, annealing temperature, and annealing atmosphere affect the structural and electrical behavior of the films, particularly their baseline resistance for gas sensing applications. EDX measurements confirmed that increasing the Al-covered area on the target progressively increased the Al concentration in the deposited layers. XRD analysis showed that higher Al contents and stronger thermal treatments reduced crystallinity and promoted the formation of smaller crystallites. The electrical response changed markedly with both Al incorporation and thermal treatment. Pure ZnO films initially exhibited very high resistance, while annealing reduced it by several orders of magnitude. Further increasing the Al concentration improved conductivity due to the donor effect of Al in the ZnO lattice. Overall, the results show that RF sputtering and post-treatment strategies can provide broad control over the electrical resistance of ZnO-based thin films. This tunability makes AZO coatings attractive for adapting chemoresistive gas sensors to different sensing environments and operating regimes, and deposition and thermal treatment parameters determine the resistance range. Full article

Optimizing the carrier concentration across the entire operating temperature range is crucial for maximizing the power factor in n-type PbTe. However, conventional shallow donors produce a nearly temperature-invariant electron concentration, leading to an increasingly large deviation from the optimal carrier concentration at elevated temperatures. Herein, we implement a dynamic deep-shallow co-doping strategy by combining iodine (a shallow donor) with gallium (a deep-level donor) in PbTe. The Ga-related deep impurity states thermally ionize at elevated temperatures, providing additional electrons and driving the Hall carrier concentration above ~563 K toward its temperature-dependent optimum. Concurrently, our optimized synthesis preserves a high carrier mobility, which synergistically sustains a remarkable peak power factor of 30 μW·cm⁻¹·K⁻² for the optimal composition, Ga_0.02Pb_0.98Te_0.996I_0.004. Combined with a strongly suppressed lattice thermal conductivity, this results in a maximum figure of merit (ZT) of 1.41 at 803 K and an average ZT of 1.00 within 400–773 K for Ga_0.02Pb_0.97Te_0.996I_0.004—a 25% improvement over the I-only doped baseline. These findings establish deep-shallow co-doping as a robust and broadly applicable carrier-engineering paradigm for thermoelectric optimization. Full article

Ionization potentials and electron affinities provide the energetic basis for several conceptual density functional theory descriptors, but their use in donor–acceptor maps requires careful distinction between physically bound anions, weak or borderline electron-affinity cases, and formally computed diagnostic states. In this work, a periodic donor–acceptor descriptor map was constructed for main-group atoms from H to Kr using a $\Delta$SCF-DFT framework. Neutral atoms, monocations, and formally defined monoanionic states were evaluated to obtain ionization potentials, electron affinities, and global reactivity descriptors, including electronegativity, chemical hardness, chemical potential, electrophilicity, electrodonating power, and electroaccepting power. The production dataset was calculated at the $\omega$B97X-D4/def2-QZVPPD level and benchmarked against reference atomic data. This protocol reproduced ionization potentials with a mean absolute error of 0.134 eV and electron affinities with a mean absolute error of 0.116 eV for the reference EA set, including the weak calcium case. A functional and basis-set sensitivity analysis using $\omega$B97X-D4/def2-TZVPPD, PBE0/def2-QZVPPD, and PBE0/def2-TZVPPD showed that ionization potentials are comparatively robust, whereas electron affinities are strongly affected by the quality of the diffuse basis set. The normalized donor–acceptor map reproduces chemically intuitive periodic trends, with alkali metals occupying the strong-donor region and halogens defining the strong-acceptor region. The analysis explicitly separates core validation atoms from weak or borderline electron-affinity cases and diagnostic finite-basis anionic states, emphasizing that formally computed negative electron affinities for unbound anions should not be interpreted as physical bound states. The resulting nonrelativistic dataset provides a reproducible atomic descriptor reference for interpreting donor–acceptor behavior in atoms, clusters, superatoms, doped materials, and charge-transfer systems. Full article

Single-molecular white circularly polarized luminescence emitters show promise for use in chiral displays and solid-state lighting, but their design remains challenging because broadband emission, exciton utilization, color balance, and chiroptical activity must be integrated within one molecule. Herein, we report a chiral single-molecular white emitter, DCz-PTZ, constructed through a π-interrupted strategy by combining a rigid spiro framework, an oxygen-bridged carbazole/cyanobenzene segment, and a phenothiazine donor. The interrupted conjugation suppresses excessive charge-transfer (CT) domination and enables dual emissive channels, including short-wavelength locally excited (LE) emission and long-wavelength CT emission. DCz-PTZ exhibits near-ideal white emission in dilute toluene solution with CIE coordinates of (0.33, 0.33), and maintains balanced dual emission in 5 wt% doped films with CIE coordinates of (0.32, 0.34). Photophysical studies support the assignment of the yellow emission to a thermally activated delayed fluorescence (TADF)-active CT state. The enantiomers show mirror-image circularly polarized signals with |g_lum| up to 2.9 × 10⁻³. Optimized white organic light-emitting diodes (WOLEDs) achieve color rendering index (CRI) up to 92 and a maximum external quantum efficiency (EQE_max) of 1.3%. This work demonstrates a π-interrupted molecular strategy for integrating dual emission, TADF exciton utilization, and circularly polarized electroluminescence (CPEL) in a single chiral emitter. Full article

Lead-free [(Ba_0.85Ca_0.15)_1−1.5xNd_x][(Zr_0.1Ti_0.9)_0.995Mn_0.005]O₃ (x mol% Nd/Mn BCZT, x = 0.05, 0.1, 0.5, 1 mol%) ceramics were prepared by the traditional solid-state reaction method, in which the synergistic effects of sintering temperature and Nd/Mn co-doping on the phase structure, microstructural evolution, and electrical properties were systematically investigated. All ceramics exhibit a pure perovskite structure, with the tetragonal (P4mm) phase dominating at room temperature as confirmed by the X-ray diffraction Rietveld refinement. The sintering temperature (1475–1520 °C) is found to be the primary factor governing densification and grain growth, with the relative density peaking at 91.7% for the x = 0.5 mol% sample sintered at 1505 °C. Within this optimized processing window, increasing the Nd content induces a gradual migration of the Curie temperature (T_C) toward lower temperatures, accompanied by enhanced relaxor behavior. A highlight of this work is the strategic balance between piezoelectric activity and mechanical quality factor through a “donor–acceptor” co-doping mechanism. Specifically, for the x = 0.5 mol% ceramics, an exceptionally high mechanical quality factor (Q_m = 424.5) is achieved for samples sintered at 1490 °C, which is proposed to be associated with the temperature-modulated formation of ${Mn}_{Ti}^{″}-V_O^{••}$ defect dipoles, while a peak inverse piezoelectric coefficient $d_{33}^{*}$ of 685.1 pm/V is maintained at a sintering temperature of 1520 °C. Full article

Ni-doped amorphous Al₂O₃ catalysts were successfully prepared for the one-step reduction of nitrobenzene to azoxybenzene using NaBH₄ as hydrogen donors under mild conditions. The amorphous Ni₁Al₈₇O_x catalyst achieved a highly efficient azoxybenzene production rate of 1.89 mol·g-Ni⁻¹·h⁻¹, significantly outperforming its Ni/γ-Al₂O₃ counterpart. On the basis of the MAS NMR and XPS characterization results, the enhanced catalytic performance is associated with Ni incorporation during the preparation of amorphous Ni₁Al₈₇O_x, which introduces abundant unsaturated pentacoordinate Al species with oxygen vacancies and stabilizes Ni^δ+ sites against over-reduction. Notably, Ni₁Al₈₇O_x loaded on commercial ZSM-5 supports maintained an azoxybenzene yield of 9.02 mol·g-Ni⁻¹·h⁻¹, highlighting the strong potential for further scalable applications. Full article

Gallium oxide (Ga₂O₃) is emerging as a promising material for X-ray detectors due to its high sensitivity, high melting point, and stable physicochemical properties. However, intrinsic background shallow donors in raw materials hinder the preparation of high-resistance intrinsic crystals, making doping essential to tailor electrical properties. This study grew Ti³⁺-doped β-Ga₂O₃ single crystals via the Edge-defined Film-fed Growth (EFG) method using Ti₂O₃ as a dopant, achieving high resistivity and a moderate reduction in bandgap. High-resolution X-ray diffraction (HRXRD) showed a rocking curve full width at half maximum (FWHM) of 96.50 arcsec. Compared with the unintentionally doped (UID) crystal, the bandgap exhibited a slight reduction, decreasing from 4.76 eV to 4.59 eV. In the infrared transmission spectra, the onset wavelength of the decrease in transmittance for the Ti³⁺: β-Ga₂O₃ crystal showed a distinct redshift relative to that of the UID crystal, indicating effective suppression of free electrons within the crystal. X-ray photoelectron spectroscopy (XPS) revealed that Ti³⁺ incorporation minimally affected the valence states of Ga and O or the Ga/O ratio, with no significant shift in valence band maximum (EVBM). A metal–semiconductor–metal (MSM) structured X-ray detector fabricated on polished Ti³⁺: β-Ga₂O₃ (100) substrate with Ti/Au electrodes exhibited a peak sensitivity of 943.16 μC/(Gy·cm²) at 40 V bias and 2.944 μGy/s dose rate, surpassing the upper sensitivity limit reported for semi-insulating doping bulk β-Ga₂O₃ detectors. The rise and fall times were 0.23 s and 0.30 s, respectively, with a minimum detectable limit (MDL) of 164.26 nGy/s, demonstrating its potential for high-performance X-ray detection applications. Full article

A comprehensive first-principles investigation of bulk and surface Cu defects in Zn-based chalcogenides (ZnO, ZnS, and ZnSe) is presented, aimed at assessing the effect of Cu doping on the optoelectronic properties of these materials and at addressing the photocatalytic activity towards the hydrogen evolution reaction (HER). Defect formation energies, adiabatic and optical charge-transition levels of the bulk materials are determined, and their dependence on growth conditions and Fermi-level position is analysed. The results indicate that, whereas ZnO supports both donor- and acceptor-like Cu defects with pronounced Jahn-Teller distortions, ZnS and ZnSe predominantly stabilise substitutional Cu as a mid-gap acceptor with weaker electron-lattice coupling and similar absolute transition levels. Calculated vertical transition energies rationalise the characteristic emission of Cu-doped samples in terms of defect-mediated optical cycles. The focus is then placed on surface energetics, which differ markedly from bulk behaviour and critically influence photocatalytic performance. Explicit modelling of HER demonstrates that Cu substitution dramatically reduces the overpotential on ZnS and ZnSe by tuning hydrogen adsorption toward the Sabatier optimum, while in ZnO the beneficial effect of Cu doping is diminished by the excessive strengthening of the adsorbate-surface interactions. Finally, the measured HER activities are rationalised by proposing a defect-mediated mechanism involving electron trapping at the surface Cu site, cooperative proton adsorption, and hydride formation. These findings establish defect thermodynamics and surface charge localisation as key design parameters for optimising materials engineering strategies in photocatalytic applications. Full article

Magnesium antimonide (Mg₃Sb₂) has emerged as a promising high-performance thermoelectric material, yet its efficiency is fundamentally determined by intrinsic point defects. In this study, we present a comprehensive investigation of defects in the intermetallic compound Mg₃Sb₂ using first laws of thermodynamics and density functional theory (DFT) within the generalized gradient approximation (GGA). By calculating the energy of defect formation and the charge transition energy between energy levels, it was determined how the change in chemical potential associated with phase synthesis affects the phase stability and carrier concentrations. Calculations show that donor defects dominate in Mg-rich alloys, primarily antimony vacancies and magnesium atoms in interstitial positions. This means that in a phase with a slight magnesium excess, e.g., Mg_3.01Sb_1.99 at 1400 K, n-type conductivity dominates. In the opposite case, i.e., in an Sb-rich alloy, magnesium vacancies spontaneously form in the Wyckoff 1a position. These ionized acceptors induce strong self-compensation, blocking the Fermi level about 0.38 eV above the valence band maximum. As a result of this process, the Mg₃Sb₂ phase, at elevated temperatures, becomes the non-stoichiometric Mg_2.99Sb_2.01 phase, which causes the material to retain p-type conductivity and actively block doping-induced n-type conductivity. The conducted studies demonstrate that the homogeneity range of the Mg-Sb system, although traditionally considered narrow, has a significant impact on the semiconducting properties of the material. Furthermore, they also point to the need for continued research on high temperature in the area of synthetic defect engineering, interface engineering, and optimization of the thermoelectric properties of materials based on Mg-Sb alloys. Full article

Thermally activated delayed fluorescence (TADF) emitters doped in host–guest systems are widely utilized for organic light-emitting diodes (OLEDs), where key rate constants and the fluorescence quantum yield (Φ_F) are strongly influenced by the surrounding environment. However, the multifaceted interactions, i.e., dipole–dipole interaction and conformational restraint between the emitter and environment have been rarely investigated systematically, where excited state charge transfer (CT) and structural relaxation (SR) of emitters should be considered equally. In this study, four representative CT–TADF emitters were selected as model systems and studied in PS/PMMA:TADF:CA host–guest doped films with varied dielectric constants and matrix rigidity. Within D–A and D–A–D configurations, donor substitution from PXZ to DMAC varied CT characteristics, whereas TRZ-based D–A and DPS-based D–A–D emitters provided a relative difference in SR owing to their different rigidity. The total reorganization energy (λ_Total) was introduced as a quantitative measure of these multifaceted interactions and correlated with the rate constants. The results indicate that the dielectric dependence of the nonradiative decay rate (k_nr^S) for D–A–D molecules cannot be explained by the simplified energy gap law, where the vibronic effect plays the role of a game changer. This work provides a quantitative framework and highlights vibrational frequency as a key design parameter for optimizing Φ_F in host–guest doped OLED devices. Full article

CuIn₅Se₈ is reported as a remarkable copper-deficient layer that contains ordered vacancy compounds (OVCs) for high-efficiency chalcopyrite-based solar cells; however, the understanding of its carrier characteristics has remained limited. OVCs could naturally form on the surface of chalcopyrite absorber. In this study, the carrier dynamics characteristics of OVCs were investigated by constructing a junction consisting of chalcopyrite absorber and CdS buffer layer. At first, the band structure of CuIn₅Se₈ was studied to determine the bandgap properties. Then, thermodynamic stability, defect formation energy, defects and carrier concentration, defect transition energy level of CuIn₅Se₈ and its Cd doping state (caused by CdS) were comparatively studied. The results suggest that Cd doping has different effects on the defect and carrier characteristics of OVCs with various chemical potentials. However, the OVC always remains n-type under the whole thermodynamically stable region, with contribution from the hallow-level In_Cu donor defect. Finally, the OVC’s carrier dynamics characteristics were assessed using the collected defect and carrier data. It is indicated that the OVC layer may contribute to the formation of a p-n homojunction in solar cells. Under selenium-rich conditions, the OVC layer increases the carrier density on the n-type side of p-n junction nearly 30-fold, which helps reduce the difference in carrier density and minority current density between two sides of the p-n junction. The conversion efficiency of the solar cell with OVC shows a 7.25% improvement when compared to the control. The distinct behavior of OVCs may serve as a valuable reference for the creation or improvement of a related functional film layer or device. Full article

This study presents an experimental investigation of the influence of dopant type and calcination temperature on BaTiO₃-based piezoceramics synthesized by a solid-state calcination process. The effects of Mn, Nb, La, and Ce dopants on the structural, morphological, and piezoelectric characteristics of powders calcined at 1000 °C and 1100 °C were systematically evaluated. In addition, two co-doped BaTiO₃ compositions, namely Mn–Nb and La–Nb, calcined at 1000 °C, were investigated in order to assess the combined effect of acceptor–donor and donor–donor doping strategies on microstructural evolution and structural stability. The synthesized powders were characterized by scanning electron microscopy (SEM), particle size analysis, energy-dispersive X-ray spectroscopy (EDS), elemental mapping, and X-ray diffraction (XRD), in comparison with a commercial BaTiO₃ reference powder. The piezoelectric response was assessed by correlating the structural modifications induced by doping with the estimated piezoelectric coefficient d₃₃, calculated as a function of the tetragonality ratio (c/a) and further correlated with the crystallite size. The results reveal significant variations in grain growth, dopant distribution, and crystallographic stability, highlighting the critical role of dopant chemistry and calcination temperature in tailoring the functional properties of BaTiO₃ for piezoelectric applications. Full article

To address the long-standing bottleneck of inherent trade-off between thermoelectric performance and mechanical stability in pure In₂O₃ thermoelectric materials, this study puts forward a novel optimization route by innovatively adopting Yb₂O₃ as the dopant, pioneering the dual regulation of defect engineering and electronic structure reconstruction to achieve synchronous thermoelectric–mechanical property synergy, which breaks the limitation of traditional single-property doping modification for oxide thermoelectrics. For electrical transport, Yb³⁺ induces oxygen vacancy donor defects to boost carrier concentration, and targeted orbital hybridization narrows the band gap and elevates density of states near the Fermi level, synergistically lifting conductivity and offsetting the weakened Seebeck coefficient to optimize power factor with he maximum power factor improved from 1.83 μWm⁻¹K⁻² to 5.67 μWm⁻¹K⁻². For thermal transport, doping-induced lattice distortion and multi-scale defect system build intensive phonon scattering centers, sharply suppressing lattice thermal conductivity and lowering total thermal conductivity. This synergistic optimization pushes the maximum ZT value to 0.358, a remarkable breakthrough for In₂O₃-based materials. Meanwhile, Yb₂O₃ doping reinforces Vickers hardness via lattice distortion strengthening and defect bonding enhancement, eliminating the inherent performance trade-off. This work verifies Yb₂O₃ doping as a highly efficient strategy, offering solid theoretical basis and practical guidance for developing high-performance, high-stability oxide thermoelectric materials for practical applications. Full article

Ohmic contact resistance is a persistent and increasingly dominant bottleneck limiting the practical performance of wide-bandgap (WBG) and ultrawide-bandgap (UWBG) power semiconductor devices. This review provides a comprehensive and comparative treatment of specific contact resistivity (${\rho }_c$) phenomena across five material systems—4H-SiC, GaN, β-Ga₂O₃, AlN/AlGaN, and diamond—spanning fundamental contact physics, characterization methodology, material-specific state of the art, device context, and advanced engineering strategies. A semi-empirical scaling analysis establishes that the minimum achievable ${\rho }_c$ increases by approximately one order of magnitude per 0.8–1.0 eV increase in bandgap, arising from the interplay of Fermi-level pinning, increasing carrier effective mass, and decreasing achievable near-surface doping concentration. The best demonstrated ${\rho }_c$ values range from ~3 × 10⁻⁸ Ω·cm² for GaN epitaxially regrown contacts to ~8 × 10⁻⁵ Ω·cm² for direct AlN metallization. The transition from alloyed to regrown contacts in GaN—delivering two orders of magnitude improvement—is identified as the paradigm model for UWBG contact development, with β-Ga₂O₃ most immediately positioned to follow this trajectory. Key challenges include the absence of p-type doping in β-Ga₂O₃, near-complete Fermi-level pinning in AlN, and the unsolved shallow-donor problem in diamond. Recommendations for standardized ${\rho }_c$ measurement protocols and priority research directions are presented. Full article

This study presents a SCAPS-1D-based numerical optimization of an organic ultraviolet (UV) photodetector employing an FTO/PTB7/Spiro-OMeTAD/Au device architecture. The novelty of this work lies in a simulation-guided, UV-specific optimization strategy that combines thickness engineering, controlled doping, and contact work-function tuning to achieve intrinsic spectral selectivity without external optical filters. We systematically optimize material and device parameters, including active layer thicknesses, donor and acceptor densities, and the metal electrode work function, to enhance responsivity, detectivity, and spectral performance. Simulations identify optimal thicknesses of 1200 nm for PTB7 and 1000 nm for Spiro-OMeTAD, with donor concentrations of 1 × 10²⁰ cm⁻³ and 1 × 10¹⁸ cm⁻³, respectively. A comparative contact analysis demonstrates that replacing aluminum with gold (Au) forms a near-ohmic back contact, leading to improved hole extraction and suppressed dark current due to favorable energy-level alignment. The optimized device achieves a peak external quantum efficiency of approximately 80% in the 300–400 nm ultraviolet range, with a responsivity up to 0.4 A/W. The UV selectivity originates from the absorption characteristics of PTB7 combined with suppressed long-wavelength charge collection, resulting in a negligible response in the visible–near-infrared region. These results confirm the device’s strong potential for high-sensitivity, solar-blind UV photodetection. By integrating practical material selection with physically consistent SCAPS-1D optoelectronic modeling, this work provides a robust design framework to guide the development of next-generation organic UV photodetectors for environmental sensing, biomedical diagnostics, and wearable optoelectronics. Full article