Investigating structural and optoelectronic properties of Cr-substituted ZnSe semiconductors.

The optoelectronic and structural characteristics of the Zn1-xCrxSe (0 ≤ x ≤ 1) semiconductor are reported by employing density functional theory (DFT) within the mBJ potential. The findings revealed that the lattice constant decreases with increasing Cr concentration, although the bulk modulus exhibits the opposite trend. ZnSe is a direct bandgap material; however, a change from direct to indirect electronic bandgap has been seen with Cr presence. This transition is caused by structural alterations by Cr and defects forming, which results in novel optical features, including electronic transitions. The electronic bandgap decreases from 2.769 to 0.216 eV, allowing phonons to participate and improving optical absorption. A higher concentration of Cr boosts infrared absorption and these Cr-based ZnSe (ZnCrSe) semiconductors also cover a wider spectrum in the visible range from red to blue light. Important optical parameters such as reflectance, optical conductivity, optical bandgap, extinction coefficient, refractive index, magnetization factor, and energy loss function are discussed, providing a theoretical understanding of the diverse applications of ZnCrSe semiconductors in photonic and optoelectronic devices.

Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation.

The bandgap modulation and electronic properties modulation of two-dimensional HfSi2N4 monolayer induced by strain, electric field and atomic adsorption are studied by first principles. The HfSi2N4 monolayer was found to be dynamically, thermally, and mechanically stable at equilibrium, and it is a direct semiconductor with a bandgap of 1.87 eV. The bandgap of the HfSi2N4 monolayer can be precisely modulated by strain. Under the action of strain, HfSi2N4 monolayer not only transforms from direct semiconductor to indirect semiconductor, but also improves the absorption of visible light. An external electric field in the 0-0.5 eV/Å range can also modulate the bandgap of HfSi2N4 monolayer from 1.87 eV to 0 eV, and most importantly, at an external electric field of 0.5 eV/Å, HfSi2N4 monolayer shows the characteristics of spin gapless semiconductor. The calculated adsorption energy shows that the structures of H, O and F atoms adsorbed by HfSi2N4 monolayer can all exist stably. The bandgap of the configuration after adsorption of O and F atoms is significantly reduced compared with that of HfSi2N4 monolayer. Furthermore, the HfSi2N4 monolayer after adsorption of H and F atoms is transformed into a magnetic semiconductor. METHOD: All calculations were performed using Vienna ab initial simulation package, The electronic structure, mechanical properties, electronic properties and other properties were carried out using generalized gradient approximation (GGA-PBE), supplemented by HSE06 and GGA + U. The total-energy and force convergence are less than 10-6 eV and 0.001 eV/Å, respectively. The vacuum on the z-axis is selected 20 Å. The vdW interactions were corrected using the Grimme scheme (DFT-D3).

Exploring the influence of iron doping on structural, morphological and optical properties of chemical bath deposited cadmium selenide thin films for optoelectronic applications.

This research investigates the structural, morphological, and optical properties of Cadmium Selenide (CdSe) thin films deposited via the Chemical Bath Deposition (CBD) Technique, focusing on the impact of Iron (Fe) doping. Using Cadmium Chloride (CdCl2) and Ferrous chloride (FeCl2) as precursor materials, the research investigates how Fe doping affects the structural and photoelectric characteristics of the films. Employing various characterization methods including X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Fourier-Transform Infrared Spectroscopy (FTIR), and UV-Vis NIR spectroscopy, the study provides a comprehensive analysis of the films. XRD analysis confirms the formation of a cubic structure with a predominant orientation along the (111) plane, consistent with XRD peaks. Additionally, XRD data reveals the degradation of thin films post-annealing. Crystalline size and strain are determined using the Debye-Scherrer and Wilson formulae, while lattice constant and Size-strain plots are derived from X-ray line broadening. The average crystallite size ranges from 12 to 21 nm. Optical band gaps are found to be 2.25 eV, 2.91 eV, 2.87 eV, and 2.85 eV for the samples. Interestingly, a decrease in crystal size with increasing doping concentration correlates with a reduction in bandgap. This investigation offers valuable insights into the fabrication and characterization of CdSe thin films, particularly highlighting the impact of Fe doping on their structural and optical properties. Overall, this study provides valuable insights into the fabrication and characterization of CdSe thin films, emphasizing the importance of precise doping control for tailoring material properties and advancing their applications in photovoltaic and optoelectronic devices.

In Situ Buried Interface Engineering towards Printable Pb-Sn Perovskite Solar Cells.

High-efficiency Pb-Sn narrow-bandgap perovskite solar cells (PSCs) heavily rely on PEDOT:PSS as the hole-transport layer (HTL) owing to its excellent electrical conductivity, dopant-free nature, and facile solution processability. However, the shallow work function (WF) of PEDOT:PSS consequently results in severe minority carrier recombination at the perovskite/HTL interface. Here, we tackle this issue by an in situ interface engineering strategy using a new molecule called 2-fluoro benzylammonium iodide (FBI) that suppresses nonradiative recombination near the Pb-Sn perovskite (FA0.6MA0.4Pb0.4Sn0.6I3)/HTL bottom interface. The WF of PEDOT:PSS increases by 0.1 eV with FBI modification, resulting in Pb-Sn PSCs with 20.5% efficiency and an impressive VOC of 0.843 V. Finally, we have successfully transferred our in situ buried interface modification strategy to fabricate blade-coated FA0.6MA0.4Pb0.4Sn0.6I3 PSCs with 18.3% efficiency and an exceptionally high VOC of 0.845 V.

Transiently controlled emission from ZnO surface.

We report on a photon (~3.08 eV equivalent to 402 nm) controlled optical emission from ZnO (10-10). Under below band gap excitation (~2.33 eV equivalent to ~532 nm), significant photoluminescence (PL) overlapped with Raman response is observed. The broad PL consists of three bands (629 (A), 690 (B), and 751 (C) nm) attributed to the defects arising due to excess zinc and charged oxygen vacancy. By employing a second excitation source at 402 nm, we demonstrate about 50% reduction in the overall PL. We utilize the doubly positive oxygen vacancy state to control the PL emission while transiently reducing its density. .

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.

Transition Metal Oxide Nanomaterials: New Weapons to Boost Anti-Tumor Immunity Cycle.

Semiconductor nanomaterials have emerged as a significant factor in the advancement of tumor immunotherapy. This review discusses the potential of transition metal oxide (TMO) nanomaterials in the realm of anti-tumor immune modulation. These binary inorganic semiconductor compounds possess high electron mobility, extended ductility, and strong stability. Apart from being primary thermistor materials, they also serve as potent agents in enhancing the anti-tumor immunity cycle. The diverse metal oxidation states of TMOs result in a range of electronic properties, from metallicity to wide-bandgap insulating behavior. Notably, titanium oxide, manganese oxide, iron oxide, zinc oxide, and copper oxide have garnered interest due to their presence in tumor tissues and potential therapeutic implications. These nanoparticles (NPs) kickstart the tumor immunity cycle by inducing immunogenic cell death (ICD), prompting the release of ICD and tumor-associated antigens (TAAs) and working in conjunction with various therapies to trigger dendritic cell (DC) maturation, T cell response, and infiltration. Furthermore, they can alter the tumor microenvironment (TME) by reprogramming immunosuppressive tumor-associated macrophages into an inflammatory state, thereby impeding tumor growth. This review aims to bring attention to the research community regarding the diversity and significance of TMOs in the tumor immunity cycle, while also underscoring the potential and challenges associated with using TMOs in tumor immunotherapy.

A Soldering Flux Tackles Complex Defects Chemistry in Sn-Pb Perovskite Solar Cells.

Developing tin-lead (Sn-Pb) narrow-bandgap perovskites is crucial for the deployment of all-perovskite tandem solar cells, which can help to exceed the limits of single-junction photovoltaics. However, the Sn-Pb perovskite suffers from a large number of bulk traps and interfacial nonradiative recombination centers, with unsatisfactory open-circuit voltage and the consequent device efficiency. Herein, for the first time, it is shown that abietic acid (AA), a commonly used flux for metal soldering, effectively tackles complex defects chemistry in Sn-Pb perovskites. The conjugated double bond within AA molecule plays a key role for self-elimination of Sn4+-Pb0 defects pair, via a redox process. In addition, C═O group is able to coordinate with Sn2+, leading to the improved antioxidative stability of Sn-Pb perovskites. Consequently, a ten-times longer carrier lifetime is observed, and the defects-associated dual-peak emission feature at low temperature is significantly inhibited. The resultant device achieves a power conversion efficiency improvement from 22.28% (Ref) to 23.42% with respectable stability under operational and illumination situations.

Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr3: first-principles calculations.

CONTEXT: In the renewable industry, pressure-dependent CsPbBr3 perovskite has a lot of potential due to its exceptional properties. Present work revealed the mechanical stability of CsPbBr3 between 0 to 50 GPa. The bandgap of unstressed CsPbBr3 is 2.90 eV, indicating a direct bandgap. Band gap values decrease by increasing external pressure. CsPbBr3 structure showed a direct band gap from 0 to 35 GPa and in-direct from 40 to 50 GPa. The unit cell volume and lattice constants are substantially decreased. Mechanical parameters, i.e., Young's modulus, bulk modulus, anisotropy factor, shear modulus, and poison's ratio are obtained. Under ambient conditions, the mechanical properties of CsPbBr3 showed ductile behavior and with induced pressure, their ductility has significantly improved. By applying stresses ranging from 0 to 50 GPa, the considerable fluctuation in values of dielectric function (imaginary and real), absorption, reflectivity, loss function, refractive index (imaginary and real), and conductivity (imaginary and real), was also identified. When pressure rises, the optical parameters increase and drag in the direction of high energies. Response functions are used to predict the density of states and the phonon lattice dispersion to study the phonon properties. By using the quasi-harmonic Debye model, the thermal effect on the free energy, entropy, enthalpy, and heat capacity were predicted and compared. These results would be useful for theoretical research and indicate how external pressure significantly affects the physical characteristics of CsPbBr3 perovskites, which may open up new possibilities for use in optoelectronic, photonic, and solar cell applications. METHODS: The structural, electrical, mechanical, optical, and thermal properties of cesium lead bromide (CsPbBr3) are investigated by applying external pressure from 0 to 50 GPa, using generalized gradient approximations (GGA) and Perdew-Burke-Ernzerhof (PBE) with CASTEP code built-in material studio by density functional theory (DFT).

Enhancing GaN Nanowires Performance Through Partial Coverage with Oxide Shells.

Core-shell gallium nitride (GaN)-based nanowires offer noteworthy opportunities for innovation in high-frequency opto- and microelectronics. This work delves deeply into the physical properties of crystalline GaN nanowires with aluminum and hafnium oxide shells. Particular attention is paid to partial coverage of nanowires, resulting with exceptional properties. First, the crystal lattice relaxation is observed by X-ray diffraction, photoluminescence, and Raman spectroscopy measurements. A high potential of partial coverage for optoelectronic applications is revealed with photo- and cathodoluminescence spectra along with an exploration of their temperature dependency. Next, the study focuses on understanding the mechanisms behind the observed enhancement of the luminescence efficiency. It is confirmed that nanowires are effectively protected against photoadsorption using partial coatings. This research advances the frontiers of nanotechnology, investigating the benefits of partial coverage, and shedding light on its complex interaction with cores.

Black Ultrathin Single-Crystalline Flakes of CuVP2S6 and CuCrP2S6 for Near-Infrared-Driven Photocatalytic Hydrogen Evolution.

The development of new near-infrared-responsive photocatalysts is a fascinating and challenging approach to acquire high photocatalytic hydrogen evolution (PHE) performance. Herein, near-infrared-responsive black CuVP2S6 and CuCrP2S6 flakes, as well as CuInP2S6 flakes, are designed and constructed for PHE. Atom-resolved scanning transmission electron microscopy images and X-ray absorption fine structure evidence the formation of ultrathin single-crystalline sheet-like structure of CuVP2S6 and CuCrP2S6. The synthetic CuVP2S6 and CuCrP2S6, with a narrow bandgap of ≈1.0 eV, shows the high light-absorption edge exceeding 1100 nm. Moreover, through the femtosecond-resolved transient absorption spectroscopy, CuCrP2S6 displays the efficient charge transfer and long charge lifetime (18318.1 ps), which is nearly 3 and 29 times longer than that of CuVP2S6 and CuInP2S6, respectively. In addition, CuCrP2S6, with the appropriate d-band and p-band, is thermodynamically favorable for the H+ adsorption and H2 desorption by contrast with CuVP2S6 and CuInP2S6. As a result, CuCrP2S6 exhibits high PHE rates of 9.12 and 0.66 mmol h-1 g-1 under simulated sunlight and near-infrared light irradiation, respectively, far exceeding other layered metal phospho-sulfides. This work offers a distinctive perspective for the development of new near-infrared-responsive photocatalysts.

Bicolor Tuning and Hyper-Reflective Color Switching Based on Two Stacked Cholesteric Liquid Crystal Cells with Asymmetric Electrothermal Optical Responses.

We propose a double-cell cholesteric liquid crystal (CLC) device composed of a left-handed (LH) CLC cell with a pair of sheet electrodes and a right-handed (RH) CLC cell with a tri-electrode configuration characterized by a sheet electrode on the top and an interdigitated electrode on the bottom substrates. Bi-reflected color tuning and hyper-reflective color switching are revealed from this cell stack via the electrothermal control of the central wavelengths of the LH- and RH-bandgaps by voltage-induced pseudo-dielectric heating. The two CLCs are thermally sensitive and exhibit overlapped bandgaps in the field-off state with nearly identical temperature dependence, resulting in a hyper-reflective color at 720 nm at 23.4 °C and 380 nm at 29.8 °C. Upon the application of 4 Vrms at 2 MHz across the stacked device to induce pseudo-dielectric heating, two reflective colors can be resolved due to asymmetrical temperature elevations. Accordingly, the difference in wavelength between the two colors increases with increasing voltage through a series cell connection, while maintaining approximately constant via a parallel connection. This study provides a feasible pathway to developing a multifunctional device with electrothermally tunable bi-reflected and hyper-reflective states based on two conventional cell geometries, which is promising for lasers and color-related display applications.

All Screen Printed and Flexible Silicon Carbide NTC Thermistors for Temperature Sensing Applications.

In this study, Silicon Carbide (SiC) nanoparticle-based serigraphic printing inks were formulated to fabricate highly sensitive and wide temperature range printed thermistors. Inter-digitated electrodes (IDEs) were screen printed onto Kapton® substrate using commercially avaiable silver ink. Thermistor inks with different weight ratios of SiC nanoparticles were printed atop the IDE structures to form fully printed thermistors. The thermistors were tested over a wide temperature range form 25 °C to 170 °C, exhibiting excellent repeatability and stability over 15 h of continuous operation. Optimal device performance was achieved with 30 wt.% SiC-polyimide ink. We report highly sensitive devices with a TCR of -0.556%/°C, a thermal coefficient of 502 K (ß-index) and an activation energy of 0.08 eV. Further, the thermistor demonstrates an accuracy of ±1.35 °C, which is well within the range offered by commercially available high sensitivity thermistors. SiC thermistors exhibit a small 6.5% drift due to changes in relative humidity between 10 and 90%RH and a 4.2% drift in baseline resistance after 100 cycles of aggressive bend testing at a 40° angle. The use of commercially available low-cost materials, simplicity of design and fabrication techniques coupled with the chemical inertness of the Kapton® substrate and SiC nanoparticles paves the way to use all-printed SiC thermistors towards a wide range of applications where temperature monitoring is vital for optimal system performance.

Employing the Interpretable Ensemble Learning Approach to Predict the Bandgaps of the Halide Perovskites.

Halide perovskite materials have broad prospects for applications in various fields such as solar cells, LED devices, photodetectors, fluorescence labeling, bioimaging, and photocatalysis due to their bandgap characteristics. This study compiled experimental data from the published literature and utilized the excellent predictive capabilities, low overfitting risk, and strong robustness of ensemble learning models to analyze the bandgaps of halide perovskite compounds. The results demonstrate the effectiveness of ensemble learning decision tree models, especially the gradient boosting decision tree model, with a root mean square error of 0.090 eV, a mean absolute error of 0.053 eV, and a determination coefficient of 93.11%. Research on data related to ratios calculated through element molar quantity normalization indicates significant influences of ions at the X and B positions on the bandgap. Additionally, doping with iodine atoms can effectively reduce the intrinsic bandgap, while hybridization of the s and p orbitals of tin atoms can also decrease the bandgap. The accuracy of the model is validated by predicting the bandgap of the photovoltaic material MASn1-xPbxI3. In conclusion, this study emphasizes the positive impact of machine learning on material development, especially in predicting the bandgaps of halide perovskite compounds, where ensemble learning methods demonstrate significant advantages.

Alkali Metal Pretreatment for Precise Na Doping and Voc Improvement in CIGS Thin-Film Solar Cells.

The pretreatment of the Cu(In,Ga)Se2 (CIGS) absorption layer using an alkali element can effectively improve the photoelectric conversion efficiency (PCE) of CIGS solar cells. Here, we propose using NaF layer pretreatment below the CIGS absorption layer deposited by a three-stage process. Sodium ions in NaF can effectively suppress the diffusion of Ga elements and form a steep gradient backscatter layer on the back of the CIGS absorption layer, thereby passivating solar cell defects, inhibiting carrier recombination, promoting carrier transmission and collection, improving open circuit voltage (VOC), short circuit current (Jsc), and filling factor (FF), and further improving the PCE.

Wide Bandgap Polymer Donors Based on Succinimide-Substituted Thiophene for Nonfullerene Organic Solar Cells.

The advent of nonfullerene acceptors (NFAs) has greatly improved the photovoltaic performance of organic solar cells (OSCs). However, to compete with other solar cell technologies, there is a pressing need for accelerated research and development of improved NFAs as well as their compatible wide bandgap polymer donors. In this study, a novel electron-withdrawing building block, succinimide-substituted thiophene (TS), is utilized for the first time to synthesize three wide bandgap polymer donors: PBDT-TS-C5, PBDT-TSBT-C12, and PBDTF-TSBT-C16. These polymers exhibit complementary bandgaps for efficient sunlight harvesting and suitable frontier energy levels for exciton dissociation when paired with the extensively studied NFA, Y6. Among these donors, PBDTF-TSBT-C16 demonstrates the highest hole mobility and a relatively low highest occupied molecular orbital (HOMO) energy level, attributed to the incorporation of thiophene spacers and electron-withdrawing fluorine substituents. OSC devices based on the blend of PBDTF-TSBT-C16:Y6 achieve the highest power conversion efficiency of 13.21%, with a short circuit current density (Jsc) of 26.83 mA cm-2, an open circuit voltage (Voc) of 0.80 V, and a fill factor of 0.62. Notably, the Voc × Jsc product reaches 21.46 mW cm-2, demonstrating the potential of TS as an electron acceptor building block for the development of high-performance wide bandgap polymer donors in OSCs.

Reentrant semiconducting behavior in polymerized fullerite structures with increasing sp3-carbon content.

The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory with the hybrid Heyd-Scuseria-Ernzerhof functional and a 6-31G(d,p) basis set. The bandgap across these structures decreases with the rise of sp3-carbon content until metallic behavior is observed. A further increase induces a reopening of the bandgap, revealing a reentrant semiconducting behavior in this class of materials. This behavior is understood in terms of the new electronic states originated by polymeric bonding and the effect of the volume reduction on the dispersion of sp2-states. This study highlights the fullerite polymers as a magnificent platform to tune electronic properties.

Monolayer graphene/GaN heterostructure photodetector with UV-IR dual-wavelength photoresponses.

An ultraviolet-infrared (UV-IR) dual-wavelength photodetector (PD) based on a monolayer (ML) graphene/GaN heterostructure has been successfully fabricated in this work. The ML graphene was synthesized by chemical vapor deposition (CVD) and subsequently transferred onto GaN substrate using polymethylmethacrylate (PMMA). The morphological and optical properties of the as-prepared graphene and GaN were presented. The fabricated PD based on the graphene/GaN heterostructure exhibited excellent rectify behavior by measuring the current-voltage (I-V) characteristics under dark conditions, and the spectral response demonstrated that the device revealed an UV-IR dual-wavelength photoresponse. In addition, the energy band structure and absorption properties of the ML graphene/GaN heterostructure were theoretically investigated based on density functional theory (DFT) to explore the underlying physical mechanism of the two-dimensional (2D)/three-dimensional (3D) hybrid heterostructure PD device. This work paves the way for the development of innovative GaN-based dual-wavelength optoelectronic devices, offering a potential strategy for future applications in the field of advanced photodetection technology.

Cesium Modulation in Cu(In, Ga)(S, Se)2 Solar Cells: Comprehensive Analysis on Interface, Surface, and Grain Boundary.

Cesium (Cs) incorporation and sulfurization on copper indium gallium selenide solar cells are the keys to improving the device quality. In this study, we explore the impact of Cs modulation on sulfur-containing Cu(In, Ga)(S, Se)2 (CIGSSe) absorbers, resulting in a performance increase of over 2%, reaching 18.11%. The improvement stems from a widened surface bandgap, grain boundary (GB) passivation, and a moderate injection blocking layer. The surface bandgap widens from 1.44 to 2.63 eV after Cs incorporation, confirmed by ultraviolet photoelectron spectroscopy (UPS) and low-energy inverse photoemission spectroscopy (LEIPS) analysis. Cs presence and S depletion in GBs suggest a new phase that might mitigate carrier recombination. Heightened Cs incorporation introduces interface issues, including an augmented injection blocking layer and interface defects. Our study offers insights into interface challenges and GB engineering strategies in Cs-treated CIGSSe solar cells, illuminating the multifaceted impact of heavy alkali metal ion Cs in CIGS-based photovoltaics.

Growth of bulk ß-Ga2O3 crystals from melt without precious-metal crucible by pulling from a cold container.

We report the growth of bulk ß-Ga2O3 crystals based on crystal pulling from a melt using a cold container without employing a precious-metal crucible. Our approach, named oxide crystal growth from cold crucible (OCCC), is a fusion between the skull-melting and Czochralski methods. The absence of an expensive precious-metal crucible makes this a cost-effective crystal growth method, which is a critical factor in the semiconductor industry. An original construction 0.4-0.5 MHz SiC MOSFET transistor generator with power up to 35 kW was used to successfully grow bulk ß-Ga2O3 crystals with diameters up to 46 mm. Also, an original diameter control system by generator frequency change was applied. In this preliminary study, the full width at half maximum of the X-ray rocking curve from the obtained ß-Ga2O3 crystals with diameters ≤ 46 mm was comparable to those of ß-Ga2O3 produced by edge-defined film fed growth. Moreover, as expected, the purity of the obtained crystals was high because only raw material-derived impurities were detected, and contamination from the process, such as insulation and noble metals, was below the detection limit. Our results indicate that the OCCC technique can be used to produce high-purity bulk ß-Ga2O3 single crystalline substrate.