Wide Band Gap Research Articles

A Review: Application of Doped Hydrogenated Nanocrystalline Silicon Oxide in High Efficiency Solar Cell Devices.

Due to the unique microstructure of hydrogenated nanocrystalline silicon oxide (nc-SiOx:H), the optoelectronic properties of this material can be tuned over a wide range, which makes it adaptable to different solar cell applications. In this work, the authors review the material properties of nc-SiOx:H and the versatility of its applications in different types of solar cells. The review starts by introducing the growth principle of doped nc-SiOx:H layers, the effect of oxygen content on the material properties, and the relationship between optoelectronic properties and its microstructure. A theoretical analysis of charge carrier transport mechanisms in silicon heterojunction (SHJ) solar cells with wide band gap layers is then presented. Afterwards, the authors focus on the recent developments in the implementation of nc-SiOx:H and hydrogenated amorphous silicon oxide (a-SiOx:H) films for SHJ, passivating contacts, and perovskite/silicon tandem devices.

Split-type seismic metamaterials with pseudo-surface wave weakening mechanism

Pseudo surface waves, as a type of propagating wave, are detrimental to the attenuation of seismic Rayleigh waves. A split seismic metamaterial (SSM) that can weaken pseudo surface wave modes and generate ultra wideband gaps of 12.92Hz is proposed. The split configuration of SSM can be obtained by separating the modes of different waves within the energy band curve, which can cause the surface waves inside the sound cone to move outward and weaken the pseudo surface wave modes inside the band gap. Combined with the frequency response curve, it is further demonstrated that the attenuation amplitude of SSM is larger than that of monolithic seismic metamaterials (MSM) within the same bandgap range. Afterwards, by studying the changes in bandgap through structural parameters, the method of a gradient array was used to fuse the characteristic frequency that can generate larger attenuation with the weakened pseudo surface wave mode frequency, resulting in greater attenuation. Finally, it is verified by experiments that SSM can provide ultra-wide low-frequency band gaps while also generating large attenuation accuracy, which provides a practical solution for the application of seismic metamaterials.

Rational Strategies to Improve the Efficiency of 2D Perovskite Solar Cells.

In the quest for durable photovoltaic devices, 2D halide perovskites have emerged as a focus of extensive research. However, the reduced dimension in structure is accompanied by inferior optical-electrical properties, such as widened band gap, enhanced exciton binding energy, and obstructed charge transport. As a result, the efficiency of 2D perovskite solar cells (PSCs) lags significantly behind their 3D counterparts. To overcome these constraints, extensive investigations into materials and processing techniques are pursued rigorously to augment the efficiency of 2D PSCs. Herein, The cutting-edge delve into developments in 2D PSCs, with a focus on chemical and material engineering, as well as their structure and photovoltaic properties. The review starts with an introduction of the crystal structure, followed by the key evaluation criteria of 2D PSCs. Then, the strategies around solution chemical engineering, processing technique, and interface optimization, to simultaneously boost efficiency and stability are systematically discussed. Finally, the challenges and perspectives associated with 2D perovskites to provide insights into potential improvements in photovoltaic performance will be outlined.

Enhanced solar light-driven photocatalysis of norfloxacin using Fe-doped TiO2: RSM optimization, DFT simulations, and toxicity study.

This study investigates the photocatalytic degradation of norfloxacin (NFX) utilizing Fe-doped TiO2 nanocomposite under natural sunlight. TiO2-based photocatalysts were synthesized using chemical precipitation varying Fe-dopant concentration and characterized in detail. Theoretical modelling, centred on density functional theory (DFT), elucidated that Fe ions within the TiO2 lattice are effectively confined, thereby narrowing the wide band gap of TiO2. The findings strongly support that Fe3+ ions augmented the photocatalytic activity of TiO2 by facilitating an intermediate interfacial route for electron and hole transfer, particularly up to an optimal dopant concentration of 1.5M%. Subsequently, a three-level Box-Behnken design (BBD) was developed to determine the initial pH, optimal catalyst concentration, and drug dosage. High-performance liquid chromatography-mass spectrometry (HPLC-MS) was employed to identify reaction intermediates, thereby establishing a potential degradation pathway. Notably, sustained recyclability was achieved, with 82% degradation efficiency maintained over five cycles. Additionally, the toxicity of degradation intermediates was evaluated through bacterial and phytotoxicity tests, affirming the environmental safety of treated water. In vitro toxicity of the nanomaterial was also examined, emphasizing its environmental implications. Scavenger experiments revealed that hole and hydroxyl radicals were the primary active species in Fe-TiO2-based photocatalysis. Furthermore, the antibacterial potential of the synthesized catalyst was assessed using Escherichia coli and Staphylococcus aureus to observe their respective antibacterial responses.

Scalable CIGS Solar Cells Employing a New Device Design of Nontoxic Buffer Layer and Microgrid Electrode.

The efficiency of copper indium gallium selenide (CIGS) solar cells that use transparent conductive oxide (TCO) as the top electrode decreases significantly as the device area increases owing to the poor electrical properties of TCO. Therefore, high-efficiency, large-area CIGS solar cells require the development of a novel top electrode with high transmittance and conductivity. In this study, a microgrid/TCO hybrid electrode is designed to minimize the optical and resistive losses that may occur in the top electrode of a CIGS solar cell. In addition, the buffer layer of the CIGS solar cells is changed from the conventional CdS buffer to a dry-processed wide-band gap ZnMgO (ZMO) buffer, resulting in increased device efficiency by minimizing parasitic absorption in the short-wavelength region. By optimizing the combination of ZMO buffer and the microgrid/TCO hybrid electrode, a device efficiency of up to 20.5% (with antireflection layers) is achieved over a small device area of 5 mm × 5 mm (total area). Moreover, CIGS solar cells with an increased device area of up to 20 mm × 70 mm (total area) exhibit an efficiency of up to 19.7% (with antireflection layers) when a microgrid/TCO hybrid electrode is applied. Thus, this study demonstrates the potential for high-efficiency, large-area CIGS solar cells with novel microgrid electrodes.

2D MnTiX2 (X = F/Cl/Br) monolayers: Robust valley-polarized quantum anomalous Hall insulators with high transition temperatures and wide bandgaps

The valley-polarized quantum anomalous Hall (VP-QAH) materials, which combine valley polarization and the quantum anomalous Hall (QAH) effect, are of both fundamental and technological importance due to their potential applications for nanoscale devices. Here, we explored the stability, magnetic, and topological properties of two-dimensional MnTiX2 (X = F/Cl/Br) monolayers based on first-principles calculations. Our results show that all the structures have robust antiferromagnetic orders with large magnetic anisotropic energies and high transition temperatures (480–670 K). In the absence of spin–orbital coupling (SOC), the MnTiX2 monolayers represent antiferromagnetic quadratic crossing semimetals. In the presence of SOC, the quadratic crossing points of the systems are opened with sizable bandgaps (> 0.5 eV), and they are transformed to be QAH insulators with |C| = 1. Moreover, the MnTiF2 monolayer is found to be a spontaneous VP-QAH semiconductor due to the time reversal symmetry and inversion symmetry being broken. These insights provide an ideal platform for achieving VP-QAH materials for dissipationless transport and quantum computing.

Single‐Monolayer Na2S Film on Metal Surfaces

AbstractNa2S is a key material in sodium‐sulfur batteries and its single‐monolayer film may also be a new 2D material. Herein, the results are first reported by STM, XPS, and DFT simulation that the Na2S single‐monolayer film shows different atomic structures depending on the underlying metals, and these structures can be changed by thermal annealing. All structures are well supported by DFT simulation on corresponding Na2S up, down, and standing models, as well as the NaS in‐plane model. Further, a wide bandgap of Na2S single‐monolayer film is measured, which decreases from Au(111) to Ag(111) and Cu(111) due to the different Na2S interactions with metal substrates. Finally, it is demonstrated that dibenzo 18‐crown‐6‐ether molecules can grow on phase VI of Na2S film at room temperature, as compared with preferred metal surfaces and Na2S phase III structure.

Strong Vertical Piezoelectricity and Broad-pH-Value Photocatalyst in Ferroelastic Y2Se2BrF Monolayer.

With the development of miniaturized devices, there is an increasing demand for 2D multifunctional materials. Six ferroelastic semiconductors, Y2Se2XX' (X, X' = I, Br, Cl, or F; X ≠ X') monolayers, are theoretically predicted here. Their in-plane anisotropic band structure, elastic and piezoelectric properties can be switched by ferroelastic strain. Moderate energy barriers can prevent the undesired ferroelastic switching that minor interferences produce. These monolayers exhibit high carrier mobilities (up to 104 cm2 V-1 s-1) with strong in-plane anisotropy. Furthermore, their wide bandgaps and high potential differences make them broad-pH-value and high-performance photocatalysts at pH value of 0-14. Strikingly, Y2Se2BrF possesses outstanding d33 (d33 = -405.97 pm/V), greatly outperforming CuInP2S6 by 4.26 times. Overall, the nano Y2Se2BrF is a hopeful candidate for multifunctional devices to generate a direct current and achieve solar-free photocatalysis. This work provides a new paradigm for the design of multifunctional energy materials.

Broadening bandgaps in a multi-resonant piezoelectric metamaterial plate via bandgap merging phenomena

Locally resonant metamaterials usually have narrow bandgaps, which significantly limits their applications in realistic engineering environments. In this paper, an optimization method based on the genetic algorithm is proposed to broaden bandgaps in multi-resonant piezoelectric metamaterial through the merging of multiple separated bandgaps. Using the effective medium theory, the equivalent bending stiffness and dispersion relationship of a metamaterial plate are first obtained. Then, the criteria for determining the bandgap ranges for the two cases with and without damping are provided and analyzed. Furthermore, based on the bandgap merging phenomena, an optimization method for widening the bandgap is proposed based on the genetic algorithm. By investigating the bandgap widening effects in cases without and with damping, it is found that, when there is no damping, the bandgap can only be slightly widened; while after introducing damping into the transfer functions, the bandgap can be significantly widened by more than 200%. The bandgap widening effects are verified by comparing with finite element simulation results.

Improving FAPbBr3 Perovskite Crystal Quality via Additive Engineering for High Voltage Solar Cell over 1.5 V.

Lead bromide-based perovskites are promising materials as the top cells of tandem solar cells and for application in various fields requiring high voltages owing to their wide band gaps and excellent environmental resistances. However, several factors, such as the formation of bulk and surface defects, impede the performances of corresponding devices, thereby limiting the efficiencies of these devices as single-junction devices. To reduce the number of defect sites, urea is added to the formamidinium lead bromide (FAPbBr3) perovskite material to increase its grain size. Nevertheless, urea undesirably reacts with lead(II) bromide (PbBr2) in the perovskite structure, creating unfavorable impurities in the device. To solve this problem, herein, in addition to urea, we introduced formamidinium chloride (FACl) into FAPbBr3. Owing to the synergistic effect of urea and FACl, the FAPbBr3 film quality effectively improved due to suppression of the generation of impurities and stabilization of film crystallinity. Consequently, the FAPbBr3 single-junction solar cell constructed using FACl and urea as additives demonstrated a power conversion efficiency of 9.6% and an open-circuit voltage of 1.516 V with negligible hysteresis. This study provides new insights into the use of additive engineering for overcoming the energy losses caused by defects in perovskite films.

Physico-chemical characterization of polyimide passivation layers for high power electronics applications

Silicon carbide (SiC) is a wide bandgap semiconductor suitable for high-voltage, high-power and high-temperature applications. However, the production of advanced SiC power devices still remains limited due to some shortcomings of the dielectric properties of the passivation layer. Thanks to their high operating temperature and dielectric strength, spin coated polyimide (PI) layers are considered ideal candidates for SiC devices passivation and insulation. In this view, a robust methodology for the physico-chemical characterization of such PI layers is required. Thanks to the use of time of flight-secondary ion mass spectrometry (ToF-SIMS), a SIMS-based surface-sensitive technique that provides specific identification of molecules, it was possible to distinguish different types of PIs employed in commercial SiC devices and postulate their molecular structure. This was obtained after careful selection of the analytical conditions used for the characterization of the specimens.The results attained in this study open the way for further improvements in one of the most key issues in the development of higher SiC power devices.

Ultrasound-responsive Bi2MoO6-MXene heterojunction as ferroptosis inducers for stimulating immunogenic cell death against ovarian cancer

BackgroundOvarian cancer (OC) has the highest fatality rate among all gynecological malignancies, necessitating the exploration of novel, efficient, and low-toxicity therapeutic strategies. Ferroptosis is a type of programmed cell death induced by iron-dependent lipid peroxidation and can potentially activate antitumor immunity. Developing highly effective ferroptosis inducers may improve OC prognosis.ResultsIn this study, we developed an ultrasonically controllable two-dimensional (2D) piezoelectric nanoagonist (Bi2MoO6-MXene) to induce ferroptosis. A Schottky heterojunction between Bi2MoO6 (BMO) and MXene reduced the bandgap width by 0.44 eV, increased the carrier-separation efficiency, and decreased the recombination rate of electron–hole pairs under ultrasound stimulation. Therefore, the reactive oxygen species yield was enhanced. Under spatiotemporal ultrasound excitation, BMO-MXene effectively inhibited OC proliferation by more than 90%, induced lipid peroxidation, decreased mitochondrial-membrane potential, and inactivated the glutathione peroxidase and cystathionine transporter protein system, thereby causing ferroptosis in tumor cells. Ferroptosis in OC cells further activated immunogenic cell death, facilitating dendritic cell maturation and stimulating antitumor immunity.ConclusionWe have succeeded in developing a highly potent ferroptosis inducer (BMO-MXene), capable of inhibiting OC progression through the sonodynamic-ferroptosis-immunogenic cell death pathway.Graphical

Additive and interface passivation dual synergetic strategy enables reduced voltage loss in wide-bandgap perovskite solar cells

The open-circuit voltage (VOC) loss for wide-bandgap (WBG) perovskite solar cells (PSCs) is a significant obstacle to their further development. Herein, we introduce a dual approach involving mixed potassium thiocyanate and potassium chloride (KSCN+KCl) additives combined with 2-thiophene methylamine iodine (2-ThMAI) post-passivation strategy to mitigate VOC loss in WBG PSCs. In the mixed additives, KSCN can expand the grains and reduce the grain boundary, while KCl can inhibit the migration of halogen ions, effectively preventing phase segregation in WBG perovskites under the combination of both. However, due to the substantial energy level mismatch at the perovskite/electron transport layer (ETL) interface, suppressing phase segregation alone is insufficient to reduce the VOC loss. Therefore, introducing 2-ThMAI interface passivation could uniform spatial distribution of perovskite surface potential, promote energetic alignment at perovskite/electron transport layer interface, and further reduce the VOC loss. With these optimizations, the champion WBG PSCs achieved an enhanced VOC of 1.327 V and a promising power conversion efficiency (PCE) of 19.44 %. Additionally, these modified WBG PSCs retained 94 % of their initial efficiency after 500 hours of continuous light soaking at maximum power point tracking in ambient conditions.

Materials Selection for Micro/Nanoscale Phononic Crystals with Wide Bandgaps

Materials Selection for Micro/Nanoscale Phononic Crystals with Wide Bandgaps

MoS2-assisted growth of highly-oriented AlN thin films by low-temperature van der Waals epitaxy

Aluminum nitride (AlN) is a wide bandgap material used in acoustic devices, piezo- micro-electromechanical system and is promising for other electronic applications. However, for most applications, the AlN crystalline quality obtained by PVD or MOCVD is insufficient, and suitable growth substrates providing an adapted lattice match and coefficient of thermal expansion are limited. Alternatively, monocrystalline AlN wafers are not yet available in 200/300 mm sizes and suffer from high costs and quality issues. Here, we propose a novel approach involving a two-dimensional transition metal dichalcogenide (TMD) material as a seed layer, which displays an excellent lattice matching with AlN (>98%) allowing a strong enhancement in the c axis texture of sputtered AlN layers on Si(100)/SiO2 thermal oxide (500 nm) substrates. We have successfully demonstrated an eightfold improvement of the AlN (002) rocking curve compared to reference samples grown on thermal SiO2, thus providing a relevant and cost-effective process for the large-scale deployment of high-quality III-N materials on silicon-based substrates.

Enhanced Photocatalytic Degradation of Rhodamine B Using ZnO Microspheres Decorated with Ag Nanoparticles

Zinc oxide (ZnO) has demonstrated significant potential as a photocatalyst for the wastewater treatment. However, its wide bandgap leads to inefficient light utilization and rapid carrier recombination, which inhibits its photocatalytic activity. To overcome these limitations, we employed a hydrothermal method to synthesize Ag/ZnO composite microspheres with different concentrations of Ag nanoparticles. By utilizing Ag complexed with ZnO, the Ag/ZnO composite photocatalysts were made to have a narrower bandgap and a broadened light response range, as well as the red-shift phenomenon at the absorption edge. In addition, Ag nanoparticles can act as electron traps to efficiently capture electrons and minimize the recombination of photoexcited carriers for improved photocatalytic performance. Compared with other concentrations of ZnO microspheres and pure ZnO microspheres, the 5% Ag/ZnO composite microspheres exhibited excellent degradation performance when exposed to a xenon lamp, with 90.1% degradation of rhodamine B (RhB) solution in 100[Formula: see text]min. Incorporating trapping agents in experimental studies has indicated that the RhB degradation process is significantly influenced by •O[Formula: see text], while the impact of •OH and h[Formula: see text] were relatively weak. Thus, Ag/ZnO nanocomposites hold great promise as materials for use in wastewater treatment.

Topology optimization of hard-magnetic soft phononic structures for wide magnetically tunable band gaps

Abstract Hard-magnetic soft materials, which exhibit finite deformation under magnetic loading, have emerged as a promising class of soft active materials for the development of phononic structures with tunable elastic wave band gap characteristics. In this paper, we present a gradient-based topology optimization framework for designing the hard-magnetic soft materials-based two-phased phononic structures with wide and magnetically tunable anti-plane shear wave band gaps. The incompressible Gent hyperelastic material model, along with the ideal hard-magnetic soft material model, is used to characterize the constitutive behavior of the hard-magnetic soft phononic structure phases. To extract the dispersion curves, an in-house finite element model in conjunction with Bloch's theorem is employed. The {method of moving asymptotes} is used to iteratively update the design variables and obtain the optimal distribution of the hard-magnetic soft phases within the phononic structure unit cell. Analytical sensitivity analysis is performed to evaluate the gradient of the band gap maximization function with respect to each one of the design variables. Numerical results show that the optimized phononic structures exhibit a wide band gap width in comparison to a standard hard-magnetic soft phononic structure with a central circular inclusion, demonstrating the effectiveness of the proposed numerical framework. The numerical framework presented in this study, along with the derived conclusions, can serve as a valuable guide for the design and development of futuristic tunable wave manipulators.

Quantum and classical machine learning investigation of synthesis–structure relationships in epitaxially grown wide band gap semiconductors

Quantum and classical machine learning investigation of synthesis–structure relationships in epitaxially grown wide band gap semiconductors

Topology optimization of hard-magnetic soft phononic structures for wide magnetically tunable band gaps

Abstract Hard-magnetic soft materials, which exhibit finite deformation under magnetic loading, have emerged as a promising class of soft active materials for the development of phononic structures with tunable elastic wave band gap characteristics. In this paper, we present a gradient-based topology optimization framework for designing the hard-magnetic soft materials-based two-phased phononic structures with wide and magnetically tunable anti-plane shear wave band gaps. The incompressible Gent hyperelastic material model, along with the ideal hard-magnetic soft material model, is used to characterize the constitutive behavior of the hard-magnetic soft phononic structure phases. To extract the dispersion curves, an in-house finite element model in conjunction with Bloch's theorem is employed. The {method of moving asymptotes} is used to iteratively update the design variables and obtain the optimal distribution of the hard-magnetic soft phases within the phononic structure unit cell. Analytical sensitivity analysis is performed to evaluate the gradient of the band gap maximization function with respect to each one of the design variables. Numerical results show that the optimized phononic structures exhibit a wide band gap width in comparison to a standard hard-magnetic soft phononic structure with a central circular inclusion, demonstrating the effectiveness of the proposed numerical framework. The numerical framework presented in this study, along with the derived conclusions, can serve as a valuable guide for the design and development of futuristic tunable wave manipulators.

Mutual Destabilization of Wide Bandgap Perovskite and PbI2 Inclusions through Interface Carrier Trapping

AbstractLead halide perovskites (LHPs) are promising for versatile optoelectronic applications due to their tunable bandgap, but their photoinstability impedes the development. Lead iodide (PbI2) inclusions are commonly seen in LHPs, either formed during the fabrication of the thin film or during its degradation under external stimuli like heat and illumination. Here It is shown how the coexistence of these different phases mutually boost their photodegradation. It is demonstrated that the photodecomposition of PbI2 to form I2, and the photo‐induced halide segregation and decomposition of the mixed I─Br perovskite are both accelerated when they are interfaced. Such a mutual destabilization originates from the nature of PbI2, both because it is rich in hole traps whose energy level spreads within the bandgap of perovskite and because it has a loose layered structure. Thus it becomes a sink for both photocarriers (holes) and ions (A‐site cations and halides) transferred from the perovskite, respectively. It is shown that consistently reducing the PbI2 inclusions in the mixed I─Br perovskite thin film improves the solar cell stability substantially, extending, in the model devices, the operational time from ≈10 to 500 h under illumination.