Search Results (83)

This study employs density functional theory (DFT) to investigate the electronic and optical properties of molybdenum (Mo) and chalcogen (S, Se, Te) co-doped anatase TiO₂. Two co-doping configurations were examined: Model 1, where the dopants are adjacent, and Model 2, where the dopants are farther apart. The incorporation of Mo into anatase TiO₂ resulted in a significant bandgap reduction, lowering it from 3.22 eV (pure TiO₂) to range of 2.52–0.68 eV, depending on the specific doping model. The introduction of Mo-4d states below the conduction band led to a shift in the Fermi level from the top of the valence band to the bottom of the conduction band, confirming the n-type doping characteristics of Mo in TiO₂. Chalcogen doping introduced isolated electronic states from Te-5p, S-3p, and Se-4p located above the valence band maximum, further reducing the bandgap. Among the examined configurations, Mo–S co-doping in Model 1 exhibited most optimal structural stability structure with the fewer impurity states, enhancing photocatalytic efficiency by reducing charge recombination. With the exception of Mo–Te co-doping, all co-doped systems demonstrated strong oxidation power under visible light, making Mo-S and Mo-Se co-doped TiO₂ promising candidates for oxidation-driven photocatalysis. However, their limited reduction ability suggests they may be less suitable for water-splitting applications. The study also revealed that dopant positioning significantly influences charge transfer and optoelectronic properties. Model 1 favored localized electron density and weaker magnetization, while Model 2 exhibited delocalized charge density and stronger magnetization. These findings underscore the critical role of dopant arrangement in optimizing TiO₂-based photocatalysts for solar energy applications. Full article

4H-silicon carbide (4H-SiC) is a cornerstone for next-generation optoelectronic and power devices owing to its unparalleled thermal, electrical, and optical properties. However, its chemical inertness and low dopant diffusivity for most dopants have historically impeded effective doping. This study unveils a transformative laser-assisted boron doping technique for n-type 4H-SiC, employing a pulsed Nd:YAG laser (λ = 1064 nm) with a liquid-phase boron precursor. By leveraging a heat-transfer model to optimize laser process parameters, we achieved dopant incorporation while preserving the crystalline integrity of the substrate. A novel optical characterization framework was developed to probe laser-induced alterations in the optical constants—refraction index ($\mathrm{n}$) and attenuation index ($\mathrm{k}$)—across the MIDIR spectrum (λ = 3–5 µm). The optical properties pre- and post-laser doping were measured using Fourier-transform infrared spectrometry, and the corresponding complex refraction indices were extracted by solving a coupled system of nonlinear equations derived from single- and multi-layer absorption models. These models accounted for the angular dependence in the incident beam, enabling a more accurate determination of $\mathrm{n}$ and $\mathrm{k}$ values than conventional normal-incidence methods. Our findings indicate the formation of a boron-acceptor energy level at 0.29 eV above the 4H-SiC valence band, which corresponds to λ = 4.3 µm. This impurity level modulated the optical response of 4H-SiC, revealing a reduction in the refraction index from 2.857 (as-received) to 2.485 (doped) at λ = 4.3 µm. Structural characterization using Raman spectroscopy confirmed the retention of crystalline integrity post-doping, while secondary ion mass spectrometry exhibited a peak boron concentration of 1.29 × 10¹⁹ cm⁻³ and a junction depth of 450 nm. The laser-fabricated p–n junction diode demonstrated a reverse-breakdown voltage of 1668 V. These results validate the efficacy of laser doping in enabling MIDIR tunability through optical modulation and functional device fabrication in 4H-SiC. The absorption models and doping methodology together offer a comprehensive platform for paving the way for transformative advances in optoelectronics and infrared materials engineering. Full article

Recently, aquatic life and human health are seriously threatened by the release of pharmaceutical drugs. For a sustainable ecosystem, emerging contaminants like antibiotics must be removed from drinking water and wastewater. To address this issue pure and cerium-doped titanium dioxide (CeT) nanoparticles were produced with stable tetragonal (anatase) lattices by room temperature sol–gel method and employing the inorganic titanium oxysulfate (TiOSO₄) as titanium precursor. The structural analysis by X-ray diffraction (XRD) revealed that at calcination temperature of 600 °C all (un and doped) powders were composed of crystalline anatase TiO₂ with the crystallite sizes in the range of 13.5–11.3 nm. UV–vis DRS spectroscopy revealed that the most narrowed bandgap value of 2.75 eV was calculated for the 0.5CeT sample containing the optimum dopant content of 0.5 weight ratio. X-ray spectroscopy (XPS) confirmed the presence of the impurity level Ce³⁺/Ce⁴⁺, which became responsible for the decrease in bandgap as well as for the photoinduced carriers recombination rate. Photocatalytic tests showed that the maximum decomposition of the model spiramycin (SPR) antibiotic pollutant was 88.0% and 77.0%, under UV and visible light, respectively. According to the reaction kinetics, SPR decomposition adhered to the Langmuir–Hinshelwood (L–H) model and via ROS experiments mainly hydroxyl radicals (OH^•) followed by photogenerated holes (h⁺s) become responsible for the pollutant degradation. In summary, this study elaborates on the role of xCeT nanoparticles as an efficient photocatalyst for the elimination of organic contaminants in wastewater. Full article

Novel wide-bandgap ZnO, BeO, and ZnBeO materials have recently gained considerable interest due to their stellar optoelectronic properties. These semiconductors are being used in developing high-resolution, flexible, transparent nanoelectronics/photonics and achieving high-power radio frequency modules for sensors/biosensors, photodetectors/solar cells, and resistive random-access memory applications. Despite earlier evidence of attaining p-type wz ZnO with N doping, the problem persists in achieving reproducible p-type conductivity. This issue is linked to charging compensation by intrinsic donors and/or background impurities. In ZnO: Al (Li), the vibrational features by infrared and Raman spectroscopy have been ascribed to the presence of isolated ${\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}{(\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}})$ defects, nearest-neighbor (NN) ${[\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}{-\mathrm{N}}_{\mathrm{O}}$] pairs, and second NN ${[\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}{-\mathrm{O}-\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}};{\mathrm{V}}_{\mathrm{Z}\mathrm{n}}-\mathrm{O}{-\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}}]$ complexes. However, no firm identification has been established. By integrating accurate perturbation models in a realistic Green’s function method, we have meticulously simulated the impurity vibrational modes of ${\mathrm{A}\mathrm{l}}_{\mathrm{Z}\mathrm{n}}$${(\mathrm{L}\mathrm{i}}_{\mathrm{Z}\mathrm{n}})$ and their bonding to form complexes with dopants as well as intrinsic defects. We strongly feel that these phonon features in doped ZnO will encourage spectroscopists to perform similar measurements to check our theoretical conjectures. Full article

A topological insulator with large bulk-insulating behavior and high electron mobility of the surface state is needed urgently, not only because it would be a good platform for studying topological surface states but also because it is a prerequisite for potential future applications. In this work, we demonstrated that tin (Sn) or indium (In) dopants could be introduced into a BiSbTeSe₂ single crystal. The impacts of the dopants on the bulk-insulating property and electron mobility of the surface state were systematically investigated by electrical transport measurements. The doped single crystals had the same crystal structure as the pristine BiSbTeSe₂, no impure phase was observed, and all elements were distributed homogeneously. The electrical transport measurements illustrated that slight Sn doping could improve the performance of BiSbTeSe₂ a lot, as the longitudinal resistivity (ρ_xx), bulk carrier density (n_b), and electron mobility of the surface state (μ_s) reached about 11 Ωcm, 7.40 × 10¹⁴ cm⁻³, and 6930 cm²/(Vs), respectively. By comparison, indium doping could also improve the performance of BiSbTeSe₂ with ρ_xx, n_b, and μ_s up to about 13 Ωcm, 1.29 × 10¹⁵ cm⁻³, and 4500 cm²/(Vs), respectively. Our findings suggest that Sn- or indium-doped BiSbTeSe₂ crystals should be good platforms for studying novel topological properties, as well as promising candidates for low-dissipation electron transport, spin electronics, and quantum computing. Full article

TiO₂:Eu³⁺ nanoparticles with varying europium concentrations were successfully synthesized via a one-pot sol–gel approach using a molecular heterometallic single-source precursor (SSP) Eu-Ti. For comparison, nanomaterials with similar europium levels were also produced by impregnating europium salts onto the same TiO₂ substrate. All the nanomaterials were thoroughly characterized using Eu elemental analysis, powder X-ray diffraction (XRD), scanning (SEM), transmission (TEM), scanning transmission electron microscopy (STEM), Brunauer–Emmett–Teller (BET) analysis, thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and photoluminescence (PL). This low-temperature synthesis yielded crystalline powders, and calcination at 400 °C was performed to remove surface organic impurities, enabling a precise comparison of the final nanomaterials. While both preparation methods produced materials with similarly dispersed and localized dopants on the TiO₂ surface, photoluminescence studies revealed that the SSP-derived nanomaterials exhibited significantly superior electro-optical properties. This enhanced efficiency is attributed to the co-hydrolysis of both reactants, which facilitates an optimized interface between the crystalline TiO₂ core and the dopant-rich amorphous surface, thereby enabling far more effective charge transfer than that achieved by impregnation. Full article

A novel double-impurity doping process for silicon (Si) surfaces was developed, utilizing nanosecond-laser melting of an 11 nm thick gold (Au) top film and a Si wafer substrate in a laser plasma-activated liquid nitrogen (LN) environment. Scanning electron microscopy revealed a fluence- and exposure-independent surface micro-spike topography, while energy-dispersive X-ray spectroscopy identified minor Au (~0.05 at. %) and major N (~1–2 at. %) dopants localized within a 0.5 μm thick surface layer and the slight surface post-oxidation of the micro-relief (oxygen (O), ~1.5–2.5 at. %). X-ray photoelectron spectroscopy was used to identify the bound surface (SiN_x) and bulk doping chemical states of the introduced nitrogen (~10 at. %) and the metallic (<0.01 at. %) and cluster (<0.1 at. %) forms of the gold dopant, and it was used to evaluate their depth distributions, which were strongly affected by the competition between gold dopants due to their marginal local concentrations and the other more abundant dopants (N, O). In this study, 532 nm Raman microspectroscopy indicated a slight reduction in the crystalline order revealed in the second-order Si phonon band; the tensile stresses or nanoscale dimensions of the resolidified Si nano-crystallites envisioned by the main Si optical–phonon peak; a negligible a-Si abundance; and a low-wavenumber peak of the Si₃N₄ structure. In contrast, Fourier transform infrared (FT-IR) reflectance and transmittance studies exhibited only broad structureless absorption bands in the range of 600–5500 cm⁻¹ related to dopant absorption and light trapping in the surface micro-relief. The room-temperature electrical characteristics of the laser double-doped Si layer—a high carrier mobility of 1050 cm²/Vs and background carrier sheet concentration of ~2 × 10¹⁰ cm⁻² (bulk concentration ~10¹⁴–10¹⁵ cm⁻³)—are superior to previously reported parameters of similar nitrogen-implanted/annealed Si samples. This novel facile double-element laser-doping procedure paves the way to local maskless on-demand introductions of multiple intra-gap intermediate donor and acceptor bands in Si, providing related multi-wavelength IR photoconductivity for optoelectronic applications. Full article

This study focuses on the ionic contribution by a chiral dopant added into a nematic host for preparing cholesteric liquid crystals (CLCs). Chiral structures were designated by individually incorporating two enantiomers, R5011 and S5011, into the nematic E44 to construct right- and left-handed CLCs, respectively. Characterized by the space-charge polarization, the dielectric spectra of the CLCs were investigated in the low-frequency regime, where f  ≤  1 kHz. The role of the individual chiral dopant, R5011 or S5011, at concentrations of 0–4.0 wt.% in altering the ionic properties of the CLC material was analyzed by deducing the electrical conductivity, ion density, and ion diffusivity. Regardless of the cell structure to be antiparallel or twisted by 90°, a significant ionic response was observed in the right-handed CLCs in comparison with the left-handed counterparts, suggesting that excess ions originating from our R5011 were introduced into the mesogenic mixtures. This work alarms the potential contribution of notorious impurity ions by a chiral dopant, which is often ignored in fabricating CLCs for electro-optical applications. Full article

Doping engineering is crucial for both fundamental science and emerging applications. While transition metal (TM) dopants exhibit considerable advantages in the tuning of magnetism and conductivity in bulk Ga₂O₃, investigations on TM-doped two-dimensional (2D) Ga₂O₃ are scarce, both theoretically and experimentally. In this study, the detailed variations in impurity levels within 3d TM-doped 2D Ga₂O₃ systems have been explored via first-principles calculations using the generalized gradient approximation (GGA) +U method. Our results show that the Co impurity tends to incorporate on the tetrahedral GaII site, while the other dopants favor square pyramidal GaI sites in 2D Ga₂O₃. Moreover, Sc³⁺, Ti⁴⁺, V⁴⁺, Cr³⁺, Mn³⁺, Fe³⁺, Co³⁺, Ni³⁺, Cu²⁺, and Zn²⁺ are the energetically favorable charge states. Importantly, a transition from n-type to p-type conductivity occurs at the threshold Cu element as determined by the defect formation energies and partial density of states (PDOS), which can be ascribed to the shift from electron doping to hole doping with respect to the increase in the atomic number in the 3d TM group. Moreover, the spin configurations in the presence of the square pyramidal and tetrahedral coordinated crystal field effects are investigated in detail, and a transition from high-spin to low-spin arrangement is observed. As the atomic number of the 3d TM dopant increases, the percentage contribution of O ions to the total magnetic moment significantly increases due to the electronegativity effect. Additionally, the formed 3d bands for most TM dopants are located near the Fermi level, which can be of significant benefit to the transformation of the absorbing region from ultraviolet to visible/infrared light. Our results provide theoretical guidance for designing 2D Ga₂O₃ towards optoelectronic and spintronic applications. Full article

Cu₆Sn₅-xAg alloys (x = 0, 3, 6; %, mass fraction) were synthesized using Ag as a dopant through a high-temperature melting technique. The microstructure of the alloy was analyzed using X-ray diffraction (XRD), scanning electron microscopy (SEM), and other equipment, while the hardness of the alloy was measured to investigate the impact of Ag addition on the structure and microstructure of the Cu₆Sn₅ intermetallic compound. This study explored the influence of varying Ag contents on the properties of Cu₆Sn₅ intermetallic compounds, with calculations based on first principles revealing the mechanical properties and density of states of η′-Cu₆Sn₅ and its Ag-doped systems. The results indicated that Cu₆Sn₅-xAg alloys predominantly existed in three distinct forms, all exhibiting large masses without any impurities or precipitates. First-principle calculations demonstrated that Ag substitution in certain sites suppressed the anisotropy of the Young’s modulus of Cu₆Sn₅, particularly in the Cu1, Cu3, Sn1, and Sn3 positions, while the effect was less significant at the Cu2, Cu4, and Sn2 sites. The introduction of Ag through doping enhanced the covalent bonding within the η′-Cu₆Sn₅ structure, promoting the formation of a stable (Cu, Ag)₆Sn₅ structure. Full article

The single crystals of CsI-Yb²⁺ were grown, and their spectroscopic studies were conducted. The observed luminescence in CsI-Yb²⁺ is due to 5d–4f transitions in Yb²⁺ ions. Using time-resolved spectroscopy, spin-allowed and spin-forbidden radiative transitions of ytterbium ions at room temperature were found. The excitation spectra of Yb²⁺ luminescence bands were obtained in the range of 3–45 eV. The mechanism of charge compensation of Yb²⁺ ions in a CsI crystal was also studied, the spectrum of the thermally stimulated depolarization current was measured, and the activation energies of the two observed peaks were calculated. These peaks belong to impurity–vacancy complexes in two different positions. The charge compensation of Yb²⁺ occurs via cation vacancies in the nearest-neighbor and next-nearest-neighbor positions.The Yb²⁺ ions are promising dopants for CsI scintillators and X-ray phosphors in combination with SiPM photodetectors. Full article

Carbon (C) is an important isovalent impurity in silicon (Si) that is inadvertently added in the lattice during growth. Germanium (Ge), tin (Sn), and lead (Pb) are isovalent atoms that are added in Si to improve its radiation hardness, which is important for microelectronics in space or radiation environments and near reactors or medical devices. In this work, we have employed density functional theory (DFT) calculations to study the structure and energetics of carbon substitutional-isovalent dopant substitutional C_sD_s (i.e., C_sGe_s, C_sSn_s and C_sPb_s) and carbon interstitial-isovalent dopant substitutional C_iD_s (i.e., C_iGe_s, C_iSn_s and C_iPb_s) defect pairs in Si. All these defect pairs are predicted to be bound with the larger isovalent atoms, forming stronger pairs with the carbon atoms. It is calculated that the larger the dopant, the more stable the defect pair, whereas the C_sD_s defects are more bound than the C_iD_s defects. Full article

In this paper, we report on the solvothermal preparation and detailed characterization of pristine and intentionally doped zirconium dioxide (ZrO₂) nanocrystals (NCs, ~5 nm) with Eu³⁺ or Ti⁴⁺/Eu³⁺ ions using alkoxide precursors. The results indicated that the ZrO₂ NCs were dominantly of a tetragonal phase (t-ZrO₂) with a small proportion of monoclinic ZrO₂ (m-ZrO₂). The high purity of t-ZrO₂ NCs could be synthesized with more Eu³⁺ doping. It was found that the as-obtained ZrO₂ NCs contain some naturally present Ti⁴⁺ ions originating from precursors, but were being overlooked commonly, and some carbon impurities produced during synthesis. These species showed distinct photoluminescence (PL) properties. At least two types of Eu³⁺, located at low- and high-symmetry sites (probably sevenfold and eightfold oxygen coordination), respectively, were demonstrated to build into the lattice structure of t-ZrO₂ NCs together. The cationic dopants were illustrated to be distributed non-randomly over the sites normally occupied by Zr, while Ti impurities preferentially occupied the sites near the low-symmetry site of Eu³⁺, yielding efficient energy transfer from the titanate groups to the neighboring Eu³⁺. Luminescence nanothermometry could measure temperature in a non-contact and remote way and could find great potentials in micro/nano-electronics, integrated photonics, and biomedicine. On the basis of the dual-emitting combination strategy involving the white broadband CT (Ti³⁺→O⁻) emissions of the titanate groups and red sharp Eu³⁺ emissions, t-ZrO₂:Eu³⁺ nanophosphors were demonstrated to be ratiometric self-referencing optical thermometric materials, with a working range of 130–230 K and a maxima of relative sensitivity of ~1.9% K⁻¹ at 230 K. Full article

The aging dynamics of materials used to build the active part of optoelectronic devices is a topic of current interest. We studied epitaxial samples of GaAs doped with Ge and Sn up to $1\times {10}^{19}$ cm⁻³, which were stored in a dry and dark environment for 26 years. Photoluminescence spectra were taken in three periods: 1995, 2001 and 2021. In the last year, time-resolved photoluminescence, Raman, and X-ray measurements were also performed to study the evolution of defects formed by the action of O₂ in the samples and its correlation with the doping with Ge and Sn impurities. We found that oxygen formed oxides that gave off Ga and As atoms, leaving vacancies mainly of As. These vacancies formed complexes with the dopant impurities. The concentration of vacancies over the 26 years could be as large as $1\times {10}^{18}$ cm⁻³. Full article

Samples of ZrO₂ ceramics with different concentrations of impurity titanium ions were synthesized by mixing zirconium and titanium oxide powders in different mass ratios. The X-ray diffraction analysis was used to determine the phase composition, lattice parameters, and crystallite size of the ceramics with varying dopant concentrations. Upon irradiation of the samples with 220 MeV Xe ions to a fluence of 10¹⁰ ions/cm², a decrease in the intensity of the pulsed cathodoluminescence band at 2.5 eV was observed. Additionally, ion irradiation resulted in the emergence of a new thermoluminescence peak at 450–650 K attributed to radiation-induced traps of charge carriers. Further analysis revealed that the thermoluminescence curves of samples irradiated with electrons and ions comprise a superposition of several elementary peaks. Notably, a complex non-monotonic dependence of cathodo- and thermoluminescence intensity on titanium concentration was observed, suggesting the influence of concentration quenching and the presence of tunneling transitions. Full article