Zinc-blende Structure Research Articles

Effect of lead and zinc composition on the optical and structural characteristics of PbZnS thin films fabricated by spray pyrolysis

In this study, PbZnS thin films with varying concentrations of lead (Pb) and zinc (Zn) were successfully produced using the spray pyrolysis method. The structural, optical and surface properties of the films were systematically investigated as a function of the Pb/Zn ratio. Xray diffraction (XRD) analysis confirmed the polycrystalline nature of the films, showing a cubic zinc blende structure with improved crystallinity as Pb content increased. Initially, with the increase in Pb concentration, larger crystallite sizes and decreased microstress were observed, but with the increase of Pb addition, the formation of secondary phases and the emergence of lattice distortions caused a decrease in grain size and an increase in microstress. Optical measurements showed a tunable bandgap in the range of 3.25 eV to 1.30 eV as Pb content increased. The narrowing of the bandgap is attributed to the lower energy gap of PbS compared to ZnS, which allows for enhanced absorption of longerwavelength light, especially in the visible and near-infrared regions. These findings highlight the potential of PbZnS thin films for optoelectronic applications, where the ability to tune the bandgap and enhance absorption through compositional adjustments is crucial for optimizing device performance. The surface morphology of the PbZnS thin films was analyzed using scanning electron microscopy (SEM). The SEM images showed notable changes in grain size and surface roughness as Pb content increased, with larger grains and a more distinct surface structure observed in films with higher Pb concentrations. This work demonstrates the versatility of spray pyrolysis in fabricating thin films with controllable properties, offering valuable insights for future applications in energy conversion technologies, including solar cells and photodetectors.

Investigation of (mis-)orientation in zincblende GaN grown on micro-patterned Si(001) using electron backscatter diffraction

We present the application of electron backscatter diffraction (EBSD) as a technique for characterizing wurtzite (wz) and zincblende (zb) polytypes of GaN grown upon micropatterned Si (001) substrates. The Si substrate is etched to create parallel V-shaped grooves with opposing {111} facets before the deposition of GaN. EBSD revealed that wz-GaN growth fronts initially form on the {111} Si facets before undergoing a transition from a wurtzite to zincblende structure as the two growth fronts meet. Orientation analysis of the GaN structures revealed that the wz-GaN growth fronts had different growth orientations but shared the same crystallographic relationship with the zb-GaN such that ⊥{303¯8}wz∥⟨110⟩zb, ⟨112¯0⟩wz∥⟨110⟩zb, and ⊥{303¯4}wz∥⟨001⟩zb. Furthermore, the crystallographic relationship, {0001}wz-GaN∥{111}zb-GaN∥{111}Si, and alignment of the wz- and zb-GaN with respect to the Si substrate was investigated. The two wz-GaN ⟨0001⟩ growth directions were expected to coalesce at an angle of 109.5°; however, measurements revealed an angle of 108°. The resultant misalignment of 1.5° induces misorientation in the zb-GaN crystal lattice. While the degree of misorientation within the zb-GaN lattice is low, <1°, the zb-GaN lattice is deformed and bends toward the wz-GaN interfaces about the specimen direction parallel to the length of the V-groove. Further EBSD measurements over larger areas of the sample revealed that these results were consistent across the sample. However, it was also revealed that additional factors induce changes in the orientation of the zb-GaN lattice, which may relate to the initial growth conditions of the zb-GaN.

Modification of compressive characteristics in 3D printed polyolefin elastomers/polypropylene blend structures through polypropylene content and infill density adjustment

Modification of compressive characteristics in 3D printed polyolefin elastomers/polypropylene blend structures through polypropylene content and infill density adjustment

Analysis of the structural and optical characteristics of ZnSe thin films as interface layer

This research reveals the results of a comprehensive analysis of the optical and structural features of zinc selenide (ZnSe) thin film. The studied film was synthesized using the thermal evaporation method after preparation on the glass substrate. The film’s structural characteristics, which have been determined by using scanning electron microscopy (SEM), energy dispersive X-ray (EDX), and X-ray diffraction (XRD), confirm the polycrystalline nature of the films with a predominant cubic zinc-blende structure. The surface morphology investigated through SEM reveals a uniform grain distribution with minimal surface defects, indicating high-quality film formation. In order to examine the optical characteristics, the ultraviolet–visible spectroscopy method is used in a spectral range between 300 and 900 nm. In this way, the ultraviolet–visible spectroscopy data are utilized to obtain optical features such as extinction coefficient (k), optical band gap (Eg), refractive index (n), absorption coefficient (α), and optical conductivity (σopt). These optical properties are assessed using ultraviolet–visible spectroscopy, revealing a direct band gap of approximately 2.88 eV, which is consistent with the bulk properties of ZnSe and suitable for optoelectronic applications. The results of this study clearly show that the studied ZnSe film can be used for optoelectronic device applications.

Preparation and characterization of the nanoparticles of pure zinc sulfide (ZnS NPs) and doped with silver (ZnS:Ag NPs) by green method using ascorbic acid

Pure zinc sulfide nanoparticles and doped with silver (0.5,1,1.5,2.5, and 3.5) % wt. were prepared by green method. The structural properties were studied using X-ray diffraction technology(XRD). The diffraction patterns showed the particles were crystalline and had a zinc-blend structure with different average grain size. The surface topography was investigated by Scanning Electron Microscope (FE-SEM), it was found the shape is spherical and had different nanosized. Chemical purity was studied using Energy Dispersive X-ray Spectroscopy(EDX), the results showed the appearance of basic elements (Zn, S) and silver. The results of Fourier Transform Infrared Spectroscopy(FTIR) showed functional groups belonging to ascorbic acid, zinc, and sulfur. The topography and surface roughness were studied using an Atomic Force Microscope, it was found the particles have spherical shapes, roughness values, and various average grain sizes. The optical properties were studied using ultraviolet -visible light spectroscopy (UV-Vis), where the absorption spectrum showed strong distortions towards the ultraviolet region and a large value of optical energy gap compared with raw material.

Silk-Corn Zein Alloy Materials: Influence of Silk Types (Mori, Thai, Muga, Tussah, and Eri) on the Structure, Properties, and Functionality of Insect-Plant Protein Blends.

Biocompatible materials fabricated from natural protein polymers are an attractive alternative to conventional petroleum-based plastics. They offer a green, sustainable fabrication method while also opening new applications in biomedical sciences. Available from several sources in the wild and on domestic farms, silk is a widely used biopolymer and one of the strongest natural materials. This study aims to compare five different types of silk (Mori, Thai, Muga, Tussah, and Eri) fabricated into thin composite films in conjunction with plant-based proteins. To offer a wider range of morphologies, corn zein, another widely available protein material, was introduced into the silk protein networks to form blended polymers with various ratios of silk to zein. This resulted in the successful alloying of protein from an animal source with protein from a plant source. The material properties were confirmed through structural, morphological, and thermal analyses. FTIR analysis revealed the dominance of intramolecular beta-sheet structures in wild silks, while the domestic silks and zein favored random coil and alpha-helical structures, respectively. Post-treatments using water annealing further refined the structure and morphology of the films, resulting in stable composites with both inter- and intramolecular beta-sheet structures in wild silks. While in domestic silks, the random coils were converted into intermolecular beta-sheets with enhanced beta-sheet crystallinity. This improvement significantly enhanced the thermal and structural properties of the materials. By deciding on the source, ratio, and treatment of these biopolymers, it is possible to tailor protein blends for a wide range of applications in medicine, tissue engineering, food packaging, drug delivery, and bio-optics.

To the Theory of Intraband Single-Photon Absorption of Light in Semiconductors with Zinc-Blende Structure

A theoretical analysis of the frequency-temperature dependence of the coefficient of single-photon absorption of polarized radiation in narrow- and wide-bandgap semiconductors has been conducted, considering intraband optical transitions and the temperature dependence of band parameters. It has been shown that with a fixed frequency, the single-photon absorption coefficient initially increases with temperature, reaches a maximum, and then decreases. The maximum value shifts towards lower frequencies for both narrow- and wide-bandgap semiconductors when considering the temperature dependence of the bandgap width and the effective mass of holes. It was determined that in semiconductors with a zinc-blende lattice structure, the consideration of the temperature dependence of the band parameters leads to a decrease in the amplitude value of the frequency and temperature dependence of the single-photon absorption coefficient. As the temperature increases, the absorption threshold decreases, which is noticeably observed when taking into account the Passler formula. Each type of optical transition contributes differently to the frequency, temperature, and polarization dependencies of K(1)SO,lh(ω,T).

Theoretical calculations of the properties of the binary compound semiconductor GaSb

Pseudopotentials and density functional theory (DFT) implemented in the ABINIT code were used to study the properties of the GaSb cubic alloy zinc-blende structure. Both the local density approximation and the generalized gradient approximation were used for the exchange-correlation (XC) potential calculation. The calculated lattice parameter aligns well with available experimental and theoretical results. Elastic constants, Young’s modulus, shear modulus, and anisotropy factor were determined, and the pressure dependence of elastic constants was investigated. Band gaps were initially calculated but showed discrepancies with experimental values due to the known band gap problem of DFT. To enhance accuracy, the Green function and screened Coulomb interaction approximation were introduced. The impact of thermal effects on compound properties was investigated using the quasi-harmonic Debye model, presenting variations in volume, heat capacities, thermal expansion coefficient, and Debye temperature concerning pressure and temperature.

Nickel oxide films with the zinc blende-type structure – A re-evaluation of X-ray diffraction data

The previously unobserved formation of zinc blende-type structured nickel oxide films (NiO1.2) was discovered by the re-evaluation of X-ray powder diffraction data. Nickel oxide films were synthesized by deposition of nickel together with activated oxygen at substrate temperatures of 83K and 298K. At 83K, amorphous NiO films are formed, which crystallize at around 473K forming the rock salt-type structure. In contrast, films deposited at 298K are polycrystalline and form the zinc blende-type structure. Both structures have largely identical lattice parameters with the same nickel fcc sublattice, but with either tetrahedral or octahedral sites filled with oxygen atoms. The only difference observed between the X-ray powder patterns is the intensity of the reflections. The calculation of X-ray difference maps was decisive in distinguishing between the two structures. The Ni-O distances in the zinc blende structure are 181pm, confirming the presence of NiIII in the NiO1.2 film.

Analysis of the use of Nano-engineered Composite Energy Retention Materials in Eco-Building Layouts

Abstract This analysis is to approaching the usage of the heat retention phase transition materials in structure of building establishment energy preservation blend, in this research infusing the Nano-engineered composite energy retention substances into Eco-building layouts. Altered C (Carbon) nanotubes, manufactured by acid mixture fermentation and Attrition milling, were blended with saturated fatty acid to produce heat retention state transition materials. Analytic outcome shows that acidified Nano Carbon tubes thwart the heat capacity dispersion of stereophonic acid molecular fragments, resulting in heat conducting capacity is 1.2 times higher compared to the pure saturated fatty acid when Nano Carbon tubes are appended with a volume ratio of 1%. Eventually, Nano-engineered composites energy staking materials illustrates higher prospect for application in Eco-building layouts.

Understanding the liminal situation of lone‐parent and blended families—A review and agenda for work–family research

AbstractThis review takes a transdisciplinary approach to work–family (WF) research, offering new perspectives on different family forms in the context of employment. It focuses on lone‐parents and blended families, highlighting how management research on the WF interface has been constrained by traditional definitions of ‘family’, assuming intact couple relationships. The review shows that the WF experiences of lone‐parents and blended families differ significantly from those of traditional or nuclear families. Our findings demonstrate that blended and lone‐parent families struggle with conventional WF policies based on traditional family forms. These families face four main challenges: (1) complex residential arrangements and relationships with co‐parents; (2) managing (limited) resources; (3) navigating stigma; and (4) narrow cultural scripts defining family roles. Utilizing cross‐domain identity transition theory, we question the traditional ideas at the core of current WF theory. We demonstrate that non‐traditional families occupy a ‘liminal’ WF space due to their more fluid parental, occupational and household identities compared to traditional families. We urge employers and policy makers to recognize and address the distinct WF challenges faced by lone‐parents and blended families. Employers should develop flexible working policies that accommodate complex residential arrangements and provide resources to support lone and blended family structures. Policy makers should consider revising family leave policies to be more inclusive of diverse family forms. Future research should further explore the diverse experiences of employed parents, including those from LGBTQIA+ communities, using our framework, which encourages researchers to think differently regarding existing WF theories through the consideration of our four themes.

Selective-Area Growth of Crystal Phase Transition Wurtzite InP Film

Nano light-emitting diodes (LEDs) for next generation display devices are required for high brightness, high luminous efficiency, and high color rendering property in visible color region. Especially, yellow color wavelength still lacks moderate-candidate materials. In case of conventional AlGaInP, the bandgap becomes indirect with increasing Al composition, results in low luminous efficiency. While in case of nitride semiconductors, crystal growth of narrow gap nitride is difficult and also decrease luminous efficiency. With this regards, wurtzite (WZ) phosphide (P)-related semiconductors by crystal phase transition are expected to overcome this issue. The crystal phase transition occur that the crystal structure of III-V compound semiconductor stabilized metastable structure and changes the bandgap to direct transition [A. De et al., Phys Rev. B, 81, 155210 (2010)]. Among the WZ III-Vs, WZ-AlInP has a bandgap of the yellow color wavelength. Therefore, exploring the growth technique for pure WZ-AlInP large-area film is important for the application of nano LEDs. Disc-shape WZ-InP was reported [S. Mauthe et al., IEEE J. Sel. Top. Quantum Electron., 25, 8300507 (2019), P. Staudinger et al., Nanotechnology, 32, 075605 (2021)]. However, there was no report on growth technique for large-area WZ III-Vs thin films. Here, we investigated growth in selective-area growth of WZ-InP film toward large-area growth. In experiment, 20 nm-thick SiO2 sputtered InP(111)A substrates were used for the selective-area growth. For mask openings, periodical openings were formed using lithography and wet etching. Two kinds of shape were designed as mask openings. One was hexagonal openings surrounded with four short {-211} and two long {-211} sides. Another design was octagonal openings surrounded with six short {-211} and two long {-110} sides. Then, InP was grown by low-pressure horizontal MOVPE with H2 carrier gas. The source materials were trimethylindium (TMIn) and tertiarybutylphosphine (TBP). The partial pressure ratio of TMIn and TBP was 24. The growth temperature was 660 ºC. Growth time for the InP was varied from 10 - 45 min. Next, two step growth was introduced for the InP growth to investigate the growth morphologies toward epitaxial lateral-overgrowth (ELO). After the growth of InP fins in 20 min, InP was grown continuously for 15 min at 600 ºC with same V/III partial pressure ratio. The InP hexagonal- and octagonal-shaped fins as following the designed shape of the mask openings were grown on the substrates. Transmission electron microscopy (TEM) images and selective-area electron diffraction (SAED) patterns indicated that the InP fins had WZ structure in both mask openings. And photoluminescence (PL) spectra showed two peaks at 1.46 eV and 1.42 eV originated from the WZ-InP fins and the interface between WZ-InP fins and zinc-blende (ZB)-InP substrate, respectively. The interesting point that the average fin height of both InP fins had saturated value due to the surface diffusion length of In adatoms. After the fin height reached to the saturation value, the average width of the InP fins was increased. Eventually, the InP fins exhibited random coalescence. The PL spectra of the coalesced fins showed the peak at 1.37 eV and 1.45 eV meaning that the coalesced InP fins had WZ structure including the ZB structure. TEM image and SAED pattern showed the crystal structure of the InP fin inside the coalesced InP part. The bottom of the InP fin had WZ and ZB mixed structure, while the top of the InP fin exhibited ZB structure. As for coalescence part, the crystal structure of the bottom of the coalesced InP part had WZ and ZB mixed structure, and the top of the coalesced InP part had WZ structure. These results mean that the ELO growth process continuously formed from the sidewalls of the WZ-InP fins, while top of the WZ-InP fin and ELO layer, the InP layer formed ZB phase. This was because that the diffused In adatoms on sidewalls were not reached to top planes of the coalesced layer and the effective V/III ratio was decreased. To suppress the random coalescence growth and unintentional formation of the ZB-InP, two-step selective-area growth combining the fin growth and ELO were introduced. The two-step growth successfully formed large area films. The PL spectra of the InP large-area film had the peaks at 1.34 eV, 1.39 eV, and 1.42 eV. The peak at 1.34 eV means ZB-InP bandgap. The peaks at 1.39 eV and 1.42 eV mean ZB and WZ mixed structure. These PL results assumed that the ZB-InP layer was grown on large-area WZ-InP film. Further investigation of the crystal structure of the large-area InP films by TEM will be discussed on the day.

Study of mechanical and rheogical properties of HDPE/iPP cross-linking polymer blends

The rapidly developing subject of polymer mix design presents prospects for the creation of materials with precisely customised qualities. It's crucial to comprehend the morphology that results from blending immiscible polymers for obtaining the required mechanical qualities. This study explores the complex interactions between structure and characteristics in both cross-linked and unmodified blends of HDPE and iPP. Our study provides important new information by combining mechanical testing and rheological evaluations. It is observed that materials that are cross-linked have a significantly higher viscosity, which suggests the establishment of a three-dimensional network and improved stability. Furthermore, HDPE exhibits enhanced behaviour after crosslinking. After crosslinking, the melt flow index decreases, indicating increased resistance to flow and deformation because more interchain links are formed. Higher PP concentration in unmodified blends results in greater flexibility and ductility, but cross-linking causes rigidity. On the other hand, cross-linking improves flexibility by reducing rigidity in mixes with a lower iPP concentration. Additionally, the combination of iPP and crosslinking agents results in a significant improvement in mechanical strength, which reinforces structural integrity. Crosslinking also improves impact resistance, making the materials appropriate for uses requiring strong performance in demanding circumstances.

Repurposing trityl-substituted triphenylamine-based polyimides for gas separation membranes by blending with a fluorinated polyimide

In the attempt to develop gas separation membranes by reusing polymers with no film-forming ability but with great potential for this purpose, blending has been approached as a simple, time- and cost-effective strategy. Herein, blends of trityl-substituted triphenylamine (TTA)-based polyimides and a fluorinated polyimide (6F-PI) were involved to prepare dense membranes by drop-casting technique. The two blend components involved in variable amounts led to different film morphologies with a strong impact on most blends' properties and gas separation performance. According to optical microscopy, SEM, AFM, and FTIR investigations, the blend series containing hexafluoroisopropylidene (6F) groups in both polyimide components proved to be fully miscible at the molecular levels. When a single 6F-based component was integrated into the blend, the polymers proved to be compatible, but only partially miscible, with a two-phase structure, in which 6F-PI wrapped around the TTA-PI growth fibrillar domains. However, all blends displayed a single glass transition and FTIR bands which do not sum the ones of the polymer components, as well as a high thermal stability, close to that of 6F-PI. Regardless of their miscibility level, all blends behaved as classical polyimide films, with good mechanical properties and chemical resistance to corrosive media like acid vapors or basic solutions. The blend composition and diimide structure of TTA-PI little affected the dielectric behavior, unlike the gas separation performance that strongly depended on these characteristics. The higher amount of 6F groups in the miscible blends endowed the membranes with superior permeability and selectivity, allowing in some cases to surpass the trade-off rule. Generally, the gas permeability decreased with the increase of TTA-PI content, with some exceptions. The low intermolecular interfacial interactions promoted by TTA-PI were found to be beneficial in preserving a good selectivity of gas molecules with a small kinetic diameter (He, CO2) though their permeability is lost. The gas permeability changes as a function of the blend composition and structure were mostly due to changes in the solubility coefficient and less from gas diffusion capability, at least for CO2 and N2.

The impact of cooling rate on the structure and properties of VGF-InP single crystals

InP is a III-V compound semiconductor with a zinc-blende crystal structure, widely used in optical communications, high-frequency millimeter-wave devices, optoelectronic integrated circuits, and solar cells. During the growth of VGF-InP single crystals, defects such as twinning, dislocations, and polycrystals are prone to occur. Experimental research on the cooling rate, an important control condition during the growth process, was conducted. By analyzing a large amount of discrete cooling data from the premium InP production and using spherical fitting algorithms for numerical analysis, the optimal cooling curve was obtained. Forward and reverse experimental verification results show that by adjusting the cooling rate at each growth stage, the recurrence of twinning and dislocations was successfully improved. Increasing the cooling rate during the shouldering process helps suppress intrinsic twinning but tends to increase dislocation density during the equal diameter stage process, leading to dislocation proliferation. Therefore, while increasing the cooling rate during shouldering, it is necessary to appropriately reduce the cooling rate during the equal diameter stage process to effectively suppress dislocation proliferation. By precisely controlling the temperature gradient and cooling rate inside the furnace, the thermal field conditions during the crystal growth process can be optimized, significantly improving the quality of InP single crystals.

LSTM-based framework for predicting point defect percentage in semiconductor materials using simulated XRD patterns

In this paper, we present a machine learning-based approach that leverages Long Short-Term Memory (LSTM) networks combined with a sliding window technique for feature extraction, aimed at accurately predicting point defect percentages in semiconductor materials based on simulated X-ray Diffraction (XRD) data. The model was initially trained on silicon-simulated XRD data with defect percentages ranging from 1 to 5%, enabling it to predict defect percentages from 0 to 10% in silicon and other semiconductor materials, including AlAs, CdS, GaAs, Ge, and ZnS. Through extensive experimentation, we explored different sequence lengths and LSTM units, identifying the optimal configuration as a sequence length of 3501 and 4500 units, which yielded the best results. The model’s mean absolute error at 4500 units was 0.021, the lowest among the LSTM configurations tested. The sliding window technique plays a crucial role in capturing temporal dependencies within the XRD data, allowing the model to generalize to other semiconductor materials. Additionally, we observed that increasing defect percentages consistently led to a rise in background intensity. We further examined the relationship between crystal structure and defect precentage predictions, uncovering consistent trends for materials with Diamond Cubic and Zinc Blende structures. This LSTM-based method offers a novel approach to predicting defect percentages using simulated XRD patterns of materials.

Mercaptopropionic acid-capped CdZnTe Quantum dots as Fluorescence Probe for Sensitive Detection of Cr(III) ions.

Although Cr(III) ions are essential for the human body, excessive amounts can lead to skin inflammation, allergic reactions, and genotoxicity. A highly sensitive fluorescence probe was developed using mercaptopropionic acid (MPA) capped CdZnTe quantum dots (QDs) synthesized via an aqueous solution heating method for precise detection of Cr(III) ions. The synthesized MPA-CdZnTe QDs had a size of 2.38 ± 0.13nm and exhibited a zinc-blende structure, with MPA molecules effectively capping the surface through Cd-S bonds. Investigation into the effects of reflux times and solution pH on the absorption and fluorescence spectra of MPA-CdZnTe QDs revealed the occurrence of Ostwald ripening during prolonged reflux processes. The quantum yield (QY) of the synthesized CdZnTe QDs could reach 89%, and the QY was higher under acidic conditions than alkaline. Leveraging the quenching effect of Cr(III) ions on MPA-CdZnTe QDs, a robust method for the quantitative detection of trace amounts of Cr(III) ions was established. Linear quenching behavior was observed within the concentration range of 3.33 × 10- 6 to 5.00 × 10- 4 mol L- 1 for Cr(III) ions, with the fluorescence quenching rate described by a linear regression equation: 1-F/F0 = 0.218 + 829.5268CCr(III). The limit of detection was determined to be 2.63 × 10- 6 mol L- 1. The mechanism of the fluorescence behavior of MPA capped CdZnTe QDs towards Cr(III) ions was photo-induced electron transfer.

Highly Asymmetric Lamellar Structure in Blends of Polystyrene-b-Poly(acrylic acid) Block Copolymers and Poly(4-vinylpyridine) Homopolymers Facilitated by Polyelectrolyte Complexation

Highly Asymmetric Lamellar Structure in Blends of Polystyrene-<i>b</i>-Poly(acrylic acid) Block Copolymers and Poly(4-vinylpyridine) Homopolymers Facilitated by Polyelectrolyte Complexation

Element Screening Engineering for High-Entropy Alloy Anodes: Achieving Fast and Robust Li-Storage With Optimal Working Potential.

While the high-entropy strategy is highly effective in enhancing the performance of materials across various fields, an optimal methodology for selecting component elements for performance optimization is still lacking. Here the findings on uncovering the element selection rules for rational design of high-entropy alloy anodes with exceptional lithium storage performance are reported. It is investigated high-entropy element screening rules by modifying stable diamond-structured Ge with P to induce a tetrahedrally coordinated sphalerite structure for enhanced metallic conductivity, further stabilized by incorporating Zn and other elements. Moreover, both theoretical and experimental results confirm that Li-storage performance improves with increasing atomic number: BZnGeP3 < AlZnGeP3 < GaZnGeP3 < InZnGeP3. InZnGeP3-based electrodes demonstrate the highest Li-ion affinity, fastest electronic and Li-ion transport, largest Li-storage capacity and reversibility, and best mechanical integrity. Further element screening based on the above criteria leads to high entropy alloy anodes with metallic conductivity like GaCuSnInZnGeP6, GaCu(or Sn)InZnGeP5, CuSnInZnGeP5, InZnGePSeS(or Te), InZnGeP2S(or Se) which show superior Li-storage performances. The excellent phase stability is attributed to their high configurational entropy. This study offers profound insights into element screening for high-entropy alloy-based anodes in Li-ion batteries, providing guidance and reference for the element combination and screening of other high-entropy functional materials.

Atomistic study of selenium doping effects on the mechanical properties of zinc-blende and wurtzite CdTe nanowires

CdSexTe1–x semiconductor materials, having potential to be used to design dependable and reproducible nanowire devices, require an extensive study of their mechanical behaviors. The uniaxial tensile deformation mechanism of CdSexTe1–x nanowires (NWs) with different Se dopant concentration are yet to be explored. By integrating theoretical analysis with computational simulation, this research demonstrated that Se doping in CdTe NWs influences the mechanical response and failure modes. Ultimate tensile strength (UTS) and elastic modulus (EM) were studied for both zinc-blende (ZB) and wurtzite (WZ) structures with different crystal orientations. The findings revealed that these mechanical properties increase linearly with increasing Se concentration in all cases. In addition, the WZ structures exhibited similar mechanical properties under both zigzag and armchair loadings, unlike the ZB structures, which exhibited a strong dependence on the crystal orientation. The [111]-oriented ZB structures showed the highest EM and UTS whereas [100]-oriented ZB structures showed lowest EM and UTS. The failure mechanism was explored for CdSe50Te50 to underscore the influence of the dopant on the NWs failure for tensile loading. In both the cases of WZ structure, the failure planes were perpendicular to the loading direction. Furthermore, the failure plane varied with the Se content in ZB CdSexTe1–x. Atomic coordination and bond length affected by doping defined the alterations of mechanical properties and the preferred modes of failure. The significance of the interaction between doping elements and nanowire structures offers insights that unite material science and mechanics, contributing to the scientific understanding of solid materials’ behavior.