Search Results (54)

The transport properties of one-dimensional van der Waals nanodevices composed of carbon nanotubes (CNTs), hexagonal boron nitride (hBN) nanotubes, and molybdenum dichalcogenide (MoX₂) nanotubes were investigated within the framework of density functional theory (DFT). It was found that in nanodevices based on MoS₂(24,24) and MoTe₂(24,24), the effect of resonant tunneling is suppressed due to electron–phonon scattering. This suppression arises from the fact that these materials are semiconductors with an indirect band gap, where phonon participation is required to conserve momentum during transitions between the valence and conduction bands. In contrast, nanodevices incorporating MoSe₂(24,24), which possesses a direct band gap, exhibit resonant tunneling, as quasiparticles can tunnel between the valence and conduction bands without a change in momentum. It was demonstrated that the presence of vacancy defects in the CNT segment significantly degrades quasiparticle transport compared to Stone–Wales (SW) defects. Furthermore, it was revealed that resonant interactions between SW defects in MoTe₂(24,24)–hBN(27,27)–CNT(24,24) nanodevices can enhance the differential conductance under certain voltages. These findings may be beneficial for the design and development of nanoscale diodes, back nanodiodes, and tunneling nanodiodes. Full article

The reasonable design of low-cost, high-activity single-atom catalysts (SACs) is crucial for achieving highly efficient electrochemical CO₂RR. In this study, we systematically explore, using density functional theory (DFT), the performance of transition metal (TM = Mn, Fe, Co, Ni, Cu, Zn)-doped defect-type hexagonal boron nitride (h-BN) SACs TM@B₋₁N (B vacancy) and TM@BN₋₁ (N vacancy) in both CO₂RR and the hydrogen evolution reaction (HER). Integrated crystal orbital Hamiltonian population (ICOHP) analysis reveals that these catalysts weaken the sp orbital hybridization of CO₂, which promotes the formation of radical-state intermediates and significantly reduces the energy barrier for the hydrogenation reaction. Therefore, these theoretical calculations indicate that the Mn, Fe, Co@B₋₁N, and Co@BN₋₁ systems demonstrate excellent CO₂ chemical adsorption properties. In the CO₂RR pathway, Mn@B₋₁N exhibits the lowest limiting potential (U_L = −0.524 V), and its higher d-band center (−0.334 eV), which aligns optimally with the adsorbate orbitals, highlights its excellent catalytic activity. Notably, Co@BN₋₁ exhibits the highest activity in HER, while U_L is −0.217 V. Furthermore, comparative analysis reveals that Mn@B₋₁N shows 16.4 times higher selectivity for CO₂RR than for HER. This study provides a theoretical framework for designing bifunctional SACs with selective reaction pathways. Mn@B₋₁N shows considerable potential for selective CO₂ conversion, while Co@BN₋₁ demonstrates promising prospects for efficient hydrogen production. Full article

We proposed and investigated a refinement of technology for obtaining Mg-doped LiNbO₃ (LN) crystals by co-doping it with B. LN:Mg (5.0 mol%) is now the most widely used material based on bulk lithium niobate. It is suitable for light modulation and transformation. We found that non-metal boron decreases threshold concentrations of the target dopant in many ways. In addition, we earlier determined that the method of boron introduction into the LN charge strongly affects the LN:B crystal structure. So we investigated the point structural defects of two series of LN:Mg:B crystals obtained by different doping methods, in which the stage of dopant introduction was different. We investigated the features of boron cation localization in LN:Mg:B single crystals. We conducted the study using XRD (X-ray diffraction) analysis. We have confirmed that the homogeneous doping method introduces an additional defect (Mg_V) into the structure of LN:Mg:B single crystals. Vacancies in niobium positions (V_Nb) are formed as a compensator for the excess positive charge of point structural defects. According to model calculations, boron is localized in most cases in the tetrahedron face common with the vacant niobium octahedron from the first layer (V_Nb^IO₆). The energy of the Coulomb interaction is minimal in the LN:Mg:B crystal (2.57 mol% MgO and 0.42 × 10⁻⁴ wt% B in the crystal); it was obtained using the solid-phase doping technology. The solid-phase doping technology is better suited for obtaining boron-containing crystals with properties characteristic of double-doped crystals (LN:Mg:B). Full article

The distinct spin, optical, and coherence characteristics of solid-state spin defects in semiconductors have positioned them as potential qubits for quantum technologies. Both bulk and two-dimensional materials, with varying structural properties, can serve as crystalline hosts for color centers. In this study, we conduct a comparative analysis of the spin–optical, electron–nuclear, and relaxation properties of nitrogen-bound vacancy defects using electron paramagnetic resonance (EPR) and electron–nuclear double resonance (ENDOR) techniques. We examine key parameters of the spin Hamiltonian for the nitrogen vacancy (${NV}^{-}$) center in 4H-SiC: D = 1.3 GHz, A_zz = 1.1 MHz, and C_Q = 2.53 MHz, as well as for the boron vacancy ($V_B^{-}$) in hBN: D = 3.6 GHz, A_zz = 85 MHz, and C_Q = 2.11 MHz, and their dependence on the material matrix. The spin–spin relaxation times T₂ (${NV}^{-}$ center: 50 µs and $V_B^{-}$: 15 µs) are influenced by the local nuclear environment and spin diffusion while Rabi oscillation damping times depend on crystal size and the spatial distribution of microwave excitation. The ENDOR absorption width varies significantly among color centers due to differences in crystal structures. These findings underscore the importance of selecting an appropriate material platform for developing quantum registers based on high-spin color centers in quantum information systems. Full article

The electrocatalytic production of ammonia has garnered considerable interest as a potentially sustainable technology for ammonia synthesis. Recently, non-metallic-doped materials have emerged as promising electrochemical catalysts for this purpose. This paper presents a comprehensive review of the latest research on non-metallic-doped materials for electrocatalytic ammonia production. Researchers have engineered a variety of materials, doped with non-metals such as nitrogen (N), boron (B), phosphorus (P), and sulfur (S), into different forms and structures to enhance their electrocatalytic activity and selectivity. A comparison among different non-metallic dopants reveals their distinct effects on the electrocatalytic performance for ammonia production. For instance, N-doping has shown enhanced activity owing to the introduction of nitrogen vacancies (NVs) and improved charge transfer kinetics. B-doping has demonstrated improved selectivity and stability, which is attributed to the formation of active sites and the suppression of competing reactions. P-doping has exhibited increased ammonia generation rates and Faradaic efficiencies, likely due to the modification of the electronic structure and surface properties. S-doping has shown potential for enhancing electrocatalytic performance, although further investigations are needed to elucidate the underlying mechanisms. These comparisons provide valuable insights for researchers to conduct in-depth studies focusing on specific non-metallic dopants, exploring their unique properties, and optimizing their performance for electrocatalytic ammonia production. However, we consider it a priority to provide insight into the recent progress made in non-metal-doped materials and their potential for enabling long-term and efficient electrochemical ammonia production. Additionally, this paper discusses the synthetic procedures used to produce non-metal-doped materials and highlights the advantages and disadvantages of each method. It also provides an in-depth analysis of the electrochemical performance of these materials, including their Faradaic efficiencies, ammonia yield rate, and selectivity. It examines the challenges and prospects of developing non-metallic-doped materials for electrocatalytic ammonia production and suggests future research directions. Full article

In pressurized water reactors, LiOH may be concentrated in some areas, leading to the accelerated corrosion of fuel claddings. Injecting boric acid into primary coolants can mitigate the accelerated corrosion effect of LiOH on Zircaloys, but the effects of boron content on the corrosion behavior of the Zr-Sn-Nb alloy are still unknown. This work focused on the corrosion and hydrogen absorption behavior at 360 °C/18.6 MPa in 100 mg/kg LiOH solutions with 0 mg/kg, 50 mg/kg, and 200 mg/kg boron contents for up to 510 days, aiming to study the effect of boron content on corrosion resistance in LiOH solutions. Corrosion kinetics, microstructures of oxide films, hydrogen absorption concentrations and hydride morphology were obtained after the test. The results show that injecting boron in LiOH solutions can significantly reduce the corrosion weight gain, hydrogen concentration, and hydrogen length of Zr-Sn-Nb alloys, that is, improving corrosion resistance effectively. During the oxidation of the Zr-Sn-Nb alloy, B³⁺ and Li⁺ incorporate in oxide films. The incorporation of Li⁺ may lead to the generation of oxygen vacancies, which can carry oxygen from the solutions to O/M interface, accelerating corrosion. The incorporation of B³⁺ in oxide films will slow down the oxidation of Zr-Sn-Nb alloys by reducing the oxygen vacancies caused by Li⁺ aggregation. Full article

This work focuses on the comparison of H₂ evolution in the hydrolysis of boron-containing hydrides (NaBH₄, NH₃BH₃, and (CH₂NH₂BH₃)₂) over the Co metal catalyst and the Co₃O₄-based catalysts. The Co₃O₄ catalysts were activated in the reaction medium, and a small amount of CuO was added to activate Co₃O₄ under the action of weaker reducers (NH₃BH₃, (CH₂NH₂BH₃)₂). The high activity of Co₃O₄ has been previously associated with its reduced states (nanosized CoB_n). The performed DFT modeling shows that activating water on the metal-like surface requires overcoming a higher energy barrier compared to hydride activation. The novelty of this study lies in its focus on understanding the impact of the remaining cobalt oxide phase. The XRD, TPR H₂, TEM, Raman, and ATR FTIR confirm the formation of oxygen vacancies in the Co₃O₄ structure in the reaction medium, which increases the amount of adsorbed water. The kinetic isotopic effect measurements in D₂O, as well as DFT modeling, reveal differences in water activation between Co and Co₃O₄-based catalysts. It can be assumed that the oxide phase serves not only as a precursor and support for the reduced nanosized cobalt active component but also as a key catalyst component that improves water activation. Full article

Two-dimensional (2D) materials have received significant attention for their potential use in next-generation electronics, particularly in nonvolatile memory and neuromorphic computing. This is due to their simple metal–insulator–metal (MIM) sandwiched structure, excellent switching performance, high-density capability, and low power consumption. In this work, using comprehensive material simulations and device modeling, the thinnest monolayer hexagonal boron nitride (h-BN) atomristor is studied by using a MIM configuration with Ta electrodes. Our first-principles calculations predicted both a high resistance state (HRS) and a low resistance state (LRS) in this device. We observed that the presence of van der Waals (vdW) gaps between the Ta electrodes and monolayer h-BN with a boron vacancy (V_B) contributes to the HRS. The combination of metal electrode contact and the adsorption of Ta atoms onto a single V_B defect (Ta_B) can alter the interface barrier between the electrode and dielectric layer, as well as create band gap states within the band gap of monolayer h-BN. These band gap states can shorten the effective tunneling path for electron transport from the left electrode to the right electrode, resulting in an increase in the current transmission coefficient of the LRS. This resistive switching mechanism in monolayer h-BN atomristors can serve as a theoretical reference for device design and optimization, making them promising for the development of atomristor technology with ultra-high integration density and ultra-low power consumption. Full article

In this work, we described the variations in the defect energy levels of four different ZnO morphologies, namely nanoribbons, nanorods, nanoparticles, and nanoshuttles. All the ZnO morphologies were grown on a seeded 4% Boron-doped p-type silicon (p-Si) wafer by using two different synthesis techniques, which are chemical bath deposition and microwave-assisted methods. The defect energy levels were analyzed by using the Deep-Level Transient Spectroscopy (DLTS) characterization method. The DLTS measurements were performed in the 123 K to 423 K temperature range. From the DLTS spectra, we found the presence of different trap-related defects in the synthesized ZnO nanostructures. We labeled all the traps related to the four different ZnO nanostructures as P₁, P₂, P₃, P₄, and P₅. We discussed the presence of defects by measuring the activation energy (E_a) and capture cross-section ($\alpha$). The lowest number of defect energy levels was exhibited by the ZnO nanorods at 0.27 eV, 0.18 eV, and 0.75 eV. Both the ZnO nanoribbons and nanoparticles show four traps, which have energies of 0.31 eV, 0.23 eV, 0.87 eV, and 0.44 eV and 0.27 eV, 0.22 eV, 0.88 eV, and 0.51 eV, respectively. From the DLTS spectrum of the nanoshuttles, we observe five traps with different activation energies of 0.13 eV, 0.28 eV, 0.25 eV, 0.94 eV, and 0.50 eV. The DLTS analysis revealed that the origin of the nanostructure defect energy levels can be attributed to Zinc vacancies (V_zn), Oxygen vacancies (V_o), Zinc interstitials (Zn_i), Oxygen interstitials (O_i), and Zinc antisites (Zn_o). Based on our analysis, the ZnO nanorods showed the lowest number of defect energy levels compared to the other ZnO morphologies. Full article

The idealized rhombohedral unit cell of boron carbide is formed by a 12-atom icosahedron and a 3-atom linear chain. Phase transitions are second order and caused by the exchange of B and C sites or by vacancies in the structure. Nevertheless, the impact of such minimal structural changes on the properties can be significant. As the X-ray scattering cross sections of B and C isotopes are very similar, the capability of X-ray fine structure investigation is substantially restricted. Phonon spectroscopy helps close this gap as the frequency and strength of phonons sensitively depend on the bonding force and mass of the vibrating atoms concerned. Phase transitions known to date have been identified due to significant changes of properties: (1) The phase transition near the chemical composition B₈C by clear change of the electronic structure; (2) the endothermic temperature-dependent phase transition at 712 K according to the change of specific heat; (3) the high-pressure phase transition at 33.2 GPa by the drastic change of optical appearance from opacity to transparency. These phase transitions affect IR- and Raman-active phonons and other solid-state properties. The phase transitions at B_~8C and 712 K mean that a well-defined distorted structure is converted into another one. In the high-pressure phase transition, an apparently well-defined distorted structure changes into a highly ordered one. In all these cases, the distribution of polar C atoms in the icosahedra plays a crucial role. Full article

This work investigates the role of boron addition in the solidification behavior and microstructural evolution during the heat treatment process of Ti-46Al-8Nb-xB (x = 0.1, 0.7, 1.4, 2.5 at.%). The results show that the solid solution boron element prefers to occupy the interstitial vacancies of the α₂ phase in the alloy. However, the solid solubility of the boron element in high Nb-containing TiAl alloys is extremely low. Therefore, it does not have a significant effect on the lattice distortion of α₂ and γ phases in the alloy. When the boron content is added up to 0.1%, a B27-type TiB precipitated phase is produced in the alloy. The morphology of borides mostly shows short rod-like structures, and a few show long curved shapes. And the addition of boron refines both the alloy colony size and the lamellar structure. Furthermore, it is also found that boron addition weakens the casting texture of the alloy. After a solid solution and different time aging heat treatment process, the microstructure of different boron content alloys have experienced obvious coarsening phenomenon. However, the morphology of the boride is closely related to boron content and heat treatment. Full article

Boron-doped nanodiamonds (BNDs) have recently shown a promising potential in hyperthermia and thermoablation therapy, especially in heating tumor cells. To remotely monitor eigen temperature during such operations, diamond color centers have shown a sensitive optical temperature sensing. Nitrogen-vacancy (NV) color center in diamonds have shown the best sensitivity in nanothermometry; however, spin manipulation of the NV center with green laser and microwave-frequency excitations is still a huge challenge for biological applications. Silicon-vacancy (SiV) color center in nano/bulk diamonds has shown a great potential to be a good replacement of the NV center in diamond as it can be excited and detected within the biological transparency window and its thermometry operations depends only on its zero-phonon line (ZPL) shift as a function of temperature changes. In this work, BNDs were carefully etched on smooth diamond nanocrystals’ sharp edges and implanted with silicon for optical temperature sensing. Optical temperature sensing using SiV color centers in BNDs was performed over a small range of temperature within the biological temperature window (296–308 K) with an excellent sensitivity of 0.2 K in 10 s integration time. These results indicate that there are likely to be better application of more biocompatible BNDs in hyperthermia and thermoablation therapy using a biocompatible diamond color center. Full article

Hexagonal BN (h-BN) has emerged as an important ultrawide bandgap (UWBG) semiconductor (E_g~6 eV). The crystal growth technologies for producing semi-bulk crystals/epilayers in large wafer sizes and understanding of defect properties lag decades behind conventional III-nitride wide bandgap (WBG) semiconductors. Here we report probing of boron vacancy (V_B)-related defects in freestanding h-BN semi-bulk wafers synthesized by hydride vapor phase epitaxy (HVPE). A photocurrent excitation spectroscopy (PES) was designed to monitor the transport of photoexcited holes from deep-level acceptors. A dominant transition line at 1.66 eV with a side band near 1.62 eV has been directly observed, which matches well with the calculated energy levels of 1.65 for the V_B-H deep acceptor in h-BN. The identification of V_B complexes via PES measurement was further corroborated by the temperature-dependent dark resistivity and secondary ion mass spectrometry measurements. The results presented here suggested that it is necessary to focus on the optimization of V/III ratio during HVPE growth to minimize the generation of V_B-related defects and to improve the overall material quality of h-BN semi-bulk crystals. The work also provided a better understanding of how V_B complexes behave and affect the electronic and optical properties of h-BN. Full article

Atomically thin two-dimensional (2D) hexagonal boron nitride (hBN) has emerged as an essential material for the encapsulation layer in van der Waals heterostructures and efficient deep ultraviolet optoelectronics. This is primarily due to its remarkable physical properties and ultrawide bandgap (close to 6 eV, and even larger in some cases) properties. Color centers in hBN refer to intrinsic vacancies and extrinsic impurities within the 2D crystal lattice, which result in distinct optical properties in the ultraviolet (UV) to near-infrared (IR) range. Furthermore, each color center in hBN exhibits a unique emission spectrum and possesses various spin properties. These characteristics open up possibilities for the development of next-generation optoelectronics and quantum information applications, including room-temperature single-photon sources and quantum sensors. Here, we provide a comprehensive overview of the atomic configuration, optical and quantum properties, and different techniques employed for the formation of color centers in hBN. A deep understanding of color centers in hBN allows for advances in the development of next-generation UV optoelectronic applications, solid-state quantum technologies, and nanophotonics by harnessing the exceptional capabilities offered by hBN color centers. Full article

We have established that relatively simple calculations of the Coulomb interaction in the lattice of doped lithium niobate (LN, LiNbO₃) can confirm the physical properties of real crystals. We have developed a method for the double adjustment of real XRD data for calculations of Coulomb interaction in a LN cluster. The study considers two crystals doped with boron (LN:B); LN:B(1) has been grown from a charge with 0.02 mol% B₂O₃, boron has been introduced by homogeneous doping, LN:B(2) has been grown from a charge with 0.547 mol% B₂O₃, and boron has been introduced by direct solid-state doping. XRD and Rietveld method data have been obtained for these crystals. The obtained data have been used to build a model of the LN cluster; the cluster in the calculations consists of six oxygen octahedra of the LN structure. The cluster configuration has been chosen in such a way that the structure contains two tetrahedral voids. We have studied 10 variants of filling a cluster with intrinsic cations (Li, Nb), defects, and vacancies. There are 10 of them because, in addition to the basic cations in their positions, defects are present in the structure. In terms of the defects used (Nb_Li, Nb_V), we have used only those that Rietveld found for these exact LN:B crystals, and the vacancy in the niobium octahedron (V_Nb) compensates for these defects, according to the models known for LN. The energy of the Coulomb interaction between the cluster structure of a real crystal and the boron cation localized in it in different positions has been calculated for each of the configurations. Calculations have demonstrated that B is more likely to be embedded near a defect than in a regular structure. This means that boron positively influences the local substructure of doped LN crystals, not only structures the melt during crystal growth. Calculations have shown that the type and location of structural defects affect the position of boron in the structure of a LN crystal. Calculations have also shown that LN:B(1) has a more stable structure, including optical damage resistance. The photoinduced light scattering (PILS) patterns and conoscopic patterns confirm this conclusion for the studied LN:B crystals. The information obtained in this study may be useful for interpreting the defective structure of LN crystals co-doped with boron and metals (Mg, Zn, etc.). This will supplement the knowledge available in the literature regarding models that describe the structure of complexly doped LN crystals. Full article