Lattice Parameters Research Articles

Lattice constant, bandgap energy, absorption coefficient and dielectric function of the antimony-rich InBixSb1-x alloy using first-principles calculations

So far, little is known about the electronic and optical properties of InBixSb1-x. In this work, the first-principles calculations are performed to research the lattice constant, the bandgap energy, the absorption coefficient and the dielectric function of the antimony-rich InBixSb1-x. The results show that the bowing coefficient for the lattice constant is merely −0.012 Å. According to the band structures, it is found that the Sb-rich InBixSb1-x possesses a direct bandgap at G point. Its bandgap reduction is due to the ascending of the valence band maximum (VBM) and the descending of the conduction band minimum (CBM). For the sake of providing a good description for the bandgap energy in the Sb-rich range, the modified valence band anticrossing (MVBAC) model plus a linear equation is utilized. The result shows that the predicted positive to negative bandgap transition occurs at x = 0.13. Besides, the valence band offset between InSb and InBi is identified to be 0.27eV. For the optical properties, it is found that the Bi component is effective in raising the static dielectric constant of InBixSb1-x. However, it has a minor effect on the transition ability of the electrons. In the Sb-rich component range, the critical point energies E0+Δ0E1, E1+Δ1E2 and E1′ are found to shift toward the low energy direction. The result of the absorption spectra supports this opinion as increasing Bi component leads to a redshift of the absorption spectra. The adjustable bandgap energy and the optical properties of InBixSb1-x demonstrate that it is a strong candidate for fabricating the photodetectors in the 8–12 μm spectral region.

The influence of nano structuring and combined doping (Ag and Sb) on the thermoelectric properties of PbTe thin films

Nanocrystalline PbTe and Ag & Sb co-doped PbTe thin films are prepared using an integrated physical-chemical approach by evaporating chemically synthesized PbTe and Ag & Sb co-doped PbTe nanopowders on glass substrates. The X-Ray Diffractogram (XRD) reveals that all samples are NaCl-type structure and the structural parameters such as crystallite size D, dislocation density δ, strain ε, lattice constant, volume of the cell and number of crystallites are calculated and reported the results. The crystallite size of the films is around 24 nm. The absolute value of the Seebeck coefficient of nanocrystalline PbTe and Ag and Sb co-doped PbTe thin films is 1.069 mV/K and 0.569 mV/K respectively and the positive values indicate their p-type conductivity of the film. The values of Seebeck coefficient and power factor are higher than that of bulk which implies an enhancement in the thermoelectric properties with a reduction in the particle size and co doping.

Impact of calcined temperatures on the crystalline parameters, morphological, energy band gap, electrochemical, antimicrobial, antioxidant, and hemolysis behavior of nanocrystalline tin oxide

To construct a battery, the precipitation-synthesized SnO2 products at 450 °C and 650 °C were separately taken and mixed with graphite as the anode and PbO2,V2O5, and graphite materials as cathode materials to make the pellets and examine their open circuit voltage (OCV) values. The microstrain, lattice parameter, and crystallite size values of the above-mentioned tin oxide compounds were obtained through Rietveld refinement-MAUD fit analysis. The microstrain and lattice parameter values of tin oxide were significantly varied at a higher calcined temperature. Surface particle grain growth was increased with the increased calcined temperature from 450 to 650 °C as evidenced by FE-SEM study. Particle size distributions of SnO2 and polycrystalline behavior have been discussed with the aid of TEM analysis. From the UV–visible spectra, optical band gap (Eg) values reduced from 3.73 to 3.69 eV for the SnO2 products with an increase in calcined temperatures from 450 to 650 °C. The antimicrobial responses of the two different calcined SnO2 samples at 450 °C and 650 °C against two different bacterial pathogens (gram-positive-S. aureus and gram-negative-E.coli) were investigated. From the microbicidal assessment, a relatively higher diameter of the zone of inhibition (DZOI) of tin oxide at 650 °C samples was measured to be 19 ± 2 mm and 21 ± 2 mm for S. aureus and E. Coli than the DZOI of SnO2 at 450 °C samples (15 ± 1 mm for S. aureus and 18 ± 1 mm for E. coli. DPPH scavenging activity at 100 μg/ml shows that SnO₂ calcined at 450 °C achieves 68 ± 1 %, while SnO2 calcined at 650 °C exhibits a significantly higher activity of 86 ± 1 %. A slight increase in hemolysis was observed for SnO2 calcined at 650 °C, reaching 1.3 % at higher concentrations, but overall, hemolysis remained below 5 %, indicating high hemocompatibility.

First principles study of the electronic structure and Li-ion diffusion properties of co-doped LIFex-1MxPyNy-1O4 (M=Co/Mn, N[dbnd]S/Si) Li-ion battery cathode materials

In this work, a first-principles method based on density functional theory was systematically employed to investigate the stability, electronic properties, lithium-ion migration rates, and capacity-voltage curves of the LiFex-1MxPyNy-1O4 (M = Co/Mn, NS/Si) system. The results indicate that the lattice constants of the LiFex-1MxPyNy-1O4 (M = Co/Mn, NS/Si) system show little variation, and the system exhibits low formation and binding energies. Among the investigated systems, LFP-Mn/S demonstrates the best structural and thermodynamic stability. The bandgap of the doped systems decreases, leading to enhanced electronic conductivity. The LiFe0.875Co0.125P0.875Si0.125O4 and LiFe0.875Mn0.125P0.875Si0.125O4 systems remain semiconductors, while the LiFe0.875Co0.125P0.875S0.125O4 and LiFe0.875Mn0.125P0.875S0.125O4 systems exhibit semi-metallic properties due to the introduction of sulfur. Differential charge density calculations reveal changes in the covalent bond strength of the doped systems, with the introduction of Si and S respectively increasing and decreasing the covalency of their bonds with surrounding oxygen atoms. Additionally, doping reduces the Li-ion diffusion energy barriers, with the LiFe0.875Co0.125P0.875Si0.125O4 system exhibiting the lowest migration energy barrier. The Li-ion diffusion rate is four orders of magnitude faster than that of the intrinsic system. This is attributed to changes in the average lengths of Li–O, Co–O, and Fe–O bonds. Finally, doping also alters the de-lithiation voltage, with values ranging from 2.69 V to 3.65 V for the doped systems, and the LiFe0.875Co0.125P0.875Si0.125O4 system shows the highest complete de-lithiation voltage of 3.65 V. The overall performance improvements of the doped system have significant implications for enhancing the performance of Li-ion batteries.

Modification of the Bose-Hubbard model parameters in an optical lattice by two-particle Wannier functions

Modification of the Bose-Hubbard model parameters in an optical lattice by two-particle Wannier functions

Correlating Cu dopant concentration, optoelectronic properties, and photocatalytic activity of ZnO nanostructures: experimental and theoretical insights

The photocatalytic activity of photocatalysts can be enhanced by cation doping, and the dopant concentration plays a key role in achieving high efficiency. This study explores the impact of copper (Cu) doping at concentrations ranging from 0% to 10% on the microstructural, optical, electronic, and photocatalytic properties of zinc oxide (ZnO) nanostructures. The x-ray diffraction analysis shows a non-linear alteration in the lattice parameters with increasing the Cu content and the formation of CuO as a secondary phase at the Cu concentration of >3%. Density functional theory calculations provide insights into the change in the electronic structures of ZnO induced by Cu doping, leading to the formation of localizeddelectronic levels above the valence band maximum. The modulation of the electronic structure of ZnO by Cu doping facilitates the visible light absorption via O 2p → Cu 3d and Cu 3d → Zn 2p transitions. Photoluminescence spectroscopy reveals a quenching of the defect-related emission peak at approximately 570 nm for all Cu-doped ZnO nanostructures, indicating a reduction in the structural and other defects. The photocatalytic activity tests confirm that the ZnO nanostructures doped with 3% Cu exhibit the highest efficiency compared to other samples due to the suitable band-edge position and visible light absorption.

Printing of 3D photonic crystals in titania with complete bandgap across the visible spectrum.

A photonic bandgap is a range of wavelengths wherein light is forbidden from entering a photonic crystal, similar to the electronic bandgap in semiconductors. Fabricating photonic crystals with a complete photonic bandgap in the visible spectrum presents at least two important challenges: achieving a material refractive index > ~2 and a three-dimensional patterning resolution better than ~280 nm (lattice constant of 400 nm). Here we show an approach to overcome such limitations using additive manufacturing, thus realizing high-quality, high-refractive index photonic crystals with size-tunable bandgaps across the visible spectrum. We develop a titanium ion-doped resin (Ti-Nano) for high-resolution printing by two-photon polymerization lithography. After printing, the structures are heat-treated in air to induce lattice shrinkage and produce titania nanostructures. We attain three-dimensional photonic crystals with patterning resolution as high as 180 nm and refractive index of 2.4-2.6. Optical characterization reveals ~100% reflectance within the photonic crystal bandgap in the visible range. Finally, we show capabilities in defining local defects and demonstrate proof-of-principle applications in spectrally selective perfect reflectors and chiral light discriminators.

Exploring the Physical Properties of Mn2VSi and Mn2VGe Heusler Alloys Under High Pressure Conditions: A Theoretical Investigation Using GGA and TB-mBJ Calculation

Abstract The investigation into Mn2VSi and Mn2VGe Heusler alloys has yielded crucial insights into their structural, mechanical, thermal, electronic, and magnetic attributes. Employing Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) and Tran Blaha modified Becke Johnson (TB-mBJ) method, these alloys were comprehensively analyzed. Structurally, both compounds exhibited stability in the regular Heusler structure, with precise lattice constants and pressure-volume variations. Elastic properties indicated mechanical stability and ductile behavior, with enhanced material strength under elevated pressure. Thermodynamic assessments revealed behavior under extreme conditions, while electronic properties showed half-metallic behavior and semiconducting characteristics. Magnetic moments decreased with pressure, signaling a magnetic transition state in alloys. This theoretical study provides valuable insights into Mn2VSi and Mn2VGe compounds, offering a potential applications in spintronics and magnetic sensors.

Group-theoretic analysis of symmetry-preserving deployable structures and metamaterials.

Many deployable structures in nature, as well as human-made mechanisms, preserve symmetry as their configurations evolve. Examples in nature include blooming flowers, dilation of the iris within the human eye, viral capsid maturation and molecular and bacterial motors. Engineered examples include opening umbrellas, elongating scissor jacks, variable apertures in cameras, expanding Hoberman spheres and some kinds of morphing origami structures. In these cases, the structures either preserve a discrete symmetry group or are described as an evolution from one discrete symmetry group to another of the same type as the structure deploys. Likewise, elastic metamaterials built from lattice structures can also preserve symmetry type while passively deforming and changing lattice parameters. A mathematical formulation of such transitions/deployments is articulated here. It is shown that if [Formula: see text] is Euclidean space, [Formula: see text] is a continuous group of motions of Euclidean space and [Formula: see text] is the type of the discrete subgroup of [Formula: see text] describing the symmetries of the deploying structure, then the symmetry of the evolving structure can be described by time-dependent subgroups of [Formula: see text] of the form [Formula: see text], where [Formula: see text] is a time-dependent affine transformation. Then, instead of considering the whole structure in [Formula: see text], a 'sector' of it that lives in the orbit space [Formula: see text] can be considered at each instant in time, and instead of considering all motions in [Formula: see text], only representatives from right cosets in the space [Formula: see text] need to be considered. This article is part of the theme issue 'Current developments in elastic and acoustic metamaterials science (Part 1)'.

Formation of pseudo-morphic domain in Cr2O3(0001) epitaxial film grown on α-Al2O3(0001) and its effect on Néel temperature

Abstract To address the issue on the impact of the epitaxial strain on the Néel temperature TN, we investigated the formation of epitaxial domain in the Cr2O3 layer grown on the α-Al2O3(0001) substrate isostructural to Cr2O3 and determined T N of the fabricated films. We varied the sputtering power for the Cr2O3 growth from 10 W to 40 W to alter the strain condition of the epitaxial film. When the sputtering power is 10 W, the single epitaxial domain was formed, whereas the pseudo-morphic and relaxed domains coexist for the sputtering power above 20 W. TN decreased from about 271 K to below 252 K accompanied with the formation of the two types of epitaxial domains. The lattice parameters of the pseudo-morphic domain are beyond the elastic deformation approximation adopted in the theoretical approach, suggesting that the correlation between the TN value and the microstructure also goes beyond the existing theoretical framework.

Formation Characteristics of Pt-Ni Alloy Nanoparticles Fabricated by Nanolamination of Atomic Layer Deposition in Hydrogen.

Forced-flow atomic layer deposition nanolamination is employed to fabricate Pt-Ni nanoparticles on XC-72, with the compositions ranging from Pt94Ni6 to Pt67Ni33. Hydrogen is used as a co-reactant for depositing Pt and Ni. The growth rate of Pt is slower than that using oxygen reactant, and the growth exhibits preferred orientation along the (111) plane. Ni shows much slower growth rate than Pt, and it is only selectively deposited on Pt, not on the substrate. Higher ratios of Ni would hinder subsequent stacking of Pt atoms, resulting in lower overall growth rate and smaller particles (1.3-2.1nm). Alloying of Pt with Ni causes shifted lattice that leads to larger lattice parameter and d-spacing as Ni fraction increases. From the electronic state analysis, Pt 4f peaks are shifted to lower binding energies with increasing the Ni content, suggesting charge transfer from Ni to Pt. Schematic of the growth behavior is proposed. Most of the alloy nanoparticles exhibit higher electrochemical surface area and oxygen reduction reaction activity than those of commercial Pt. Especially, Pt83Ni17 and Pt87Ni13 show excellent mass activities of 0.76 and 0.59AmgPt -1, respectively, higher than the DOE target of 2025, 0.44AmgPt -1.

Enhancing superconductivity in CoSi2 films with laser annealing

Laser annealing was employed to trigger the solid-state reaction of a thin Co film (2.5 nm) with undoped Si. A metastable disilicide layer was obtained after one laser pulse close to the melt threshold. Its diffraction pattern, relaxed lattice parameter, and residual resisitivity are consistent with the formation of the defective CsCl structure. The CoSi2 phase was found after prolonging the thermal treatment with additional pulses or rapid thermal annealing. Because CoSi is skipped in the phase sequence, CoSi2 layers are more uniform in thickness, have an increased superconductivity and a reduced formation temperature. This approach is compatible with the SALICIDE process and can be used to form smooth contacts in superconducting or regular transistors.

Producing Freestanding Single-Crystal BaTiO3 Films through Full-Solution Deposition.

Strontium aluminate, with suitable lattice parameters and environmentally friendly water solubility, has been strongly sought for use as a sacrificial layer in the preparation of freestanding perovskite oxide thin films in recent years. However, due to this material's inherent water solubility, the methods used for the preparation of epitaxial films have mainly been limited to high-vacuum techniques, which greatly limits these films' development. In this study, we prepared freestanding single-crystal perovskite oxide thin films on strontium aluminate using a simple, easy-to-develop, and low-cost chemical full-solution deposition technique. We demonstrate that a reasonable choice of solvent molecules can effectively reduce the damage to the strontium aluminate layer, allowing successful epitaxy of perovskite oxide thin films, such as 2-methoxyethanol and acetic acid. Molecular dynamics simulations further demonstrated that this is because of their stronger adsorption capacity on the strontium aluminate surface, which enables them to form an effective protective layer to inhibit the hydration reaction of strontium aluminate. Moreover, the freestanding film can still maintain stable ferroelectricity after release from the substrate, which provides an idea for the development of single-crystal perovskite oxide films and creates an opportunity for their development in the field of flexible electronic devices.

Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

A comprehensive first-principles investigation of XMn2As2 (X = Ca, Sr) materials using Density Functional Theory (DFT) have used in this study. Variety of physical attributes, including thermal, mechanical, electronic, optical and elastic anisotropic properties are explored. Lattice parameters and crystal structures showed excellent agreement with previous experimental data. The findings reveal that CaMn2As2 and SrMn2As2 exhibit notable elastic anisotropy, and satisfy the Born criteria for mechanical stability. The calculated elastic moduli are consistent with previously published values. The metallic nature of these compounds is demonstrated through band structure and density of states (DOS) analyses. Optical property analyses, including energy loss function, electrical conductivity, reflectivity, dielectric constant, refractive index, and absorption coefficient, highlight the potential of these materials for optoelectronic and photovoltaic applications. Notably, SrMn2As2 displays an exceptionally low minimum thermal conductivity compared to CaMn2As2, indicating its potential as a superior Thermal Barrier Coating (TBC) material.

Identification of lead-free Rb2AgBiX6 (X=Cl, Br, I) double halide perovskites for promising photovoltaic applications: First-principles investigations

This study examines double halide perovskites Rb2AgBiX6 (X = Cl, Br, I) using first-principles calculations, revealing their potential for various applications. The compounds demonstrate mechanical and thermodynamic stability, with lattice parameters aligning closely with previous reports. These semiconducting materials exhibit energy band gaps of 1.72, 1.27, and 0.82 eV for Cl, Br, and I variants, respectively. Their optical properties show maximum absorption between 2.50 and 3.50 eV, with refractive indices of 2.00–2.50 eV. Mechanically, they display high Young's moduli (78.3–82.6 GPa) and ductile characteristics. The photovoltaic properties, including the Shockley-Queisser limit efficiency (SLME), calculated for a thickness range of 10−2 μm–102 μm, yield promising values of 26.04 %, 30.87 %, and 24.57 % for Rb2AgBiCl6, Rb2AgBiBr6, and Rb2AgBiI6, respectively, showcasing their favorable properties for photovoltaic applications.

Exploring electrochemical kinetic behaviors and interfacial charge transfer of pure and Ni-doped ZnFe2O4 nanoparticles-based sensing nanoplatform for ultra-sensitive detection of chloramphenicol

ZnFe2O4 (ZFO) nanomaterial was doped with a divalent transition metal cation of Ni2+ (NixZn1-xFe2O4, x=0, 0.2, 0.4, and 0.8) and characterized by various analytical techniques. Powder X-ray diffraction revealed the formation of a single-phase cubic spinel structure, while the stabilization of crystal structure for Ni2+-doped samples was observed. The average crystalline size, d-spacing, and lattice parameters increased with increasing in Ni2+ concentration within NixZn1-xFe2O4, due to differences in the ionic radius, the cation distribution at A-B sites, and the creation of surface oxygen vacancies within ZFO structure. From electrochemical measurements, NixZn1-xFe2O4-based electrodes showed excellent enhancements in charge transfer ability and conductivity with the highest rate constant (0.018 ms−1), the lowest peak-to-peak separation (206 mV), the lowest Rct (118 Ω), and the largest electrochemical active area (0.248 cm2), compared to that of bare SPE. Among them, Ni0.8Zn0.2Fe2O4/SPE provided outstanding electrochemical behaviors and achieved the best sensing performance with the widened concentration linear range from 0.25 to 50 μM and a rather low detection limit of 0.2 μM for chloramphenicol detection. The most important reason for this positive advance comes from the unique synergistic effects of Ni doping into the ZFO host structure. The excellent enhancements in adsorption capacity (Г) (1.4 times higher), number of oxygen vacancies, charge transfer rate constant (approximately 1.15 times higher), and catalytic rate constant (30 times greater) were recorded at Ni-doped ZFO-based electrodes, compared to pure ZFO-based electrode. Furthermore, the detailed hypotheses and possible mechanisms explaining these impressive enhancements were explored. Our work provides insight into the correlation between the Ni-doping and electrochemical characteristics, which has implications for tailoring the electrochemical performance of spinel ferrites across diverse applications and the design of novel spinel ferrite nanomaterials.

Er3+ doped BZBO single crystal: Growth and electro-elastic property characterization

Large-sized and high-quality Er: Bi2ZnB2O7 (Er: BZBO) single crystal has been grown using the Kyropoulos method. The crystal structure is refined by the Rietveld method, Er: BZBO belongs to the orthorhombic system and space group Pba2, lattice parameters: a = 10.811(1) Å, b = 11.006(1) Å, c = 4.8817(4) Å, which are slightly reduced after doping with Er3+. The thermal expansion anisotropy is studied and shows a decrease with coefficients of α11 = 7.69(1) × 10−6 K−1, α22 = 9.90(9) × 10−6 K−1, and α33 = 1.98(8) × 10−6 K−1, respectively. The relative dielectric constants are found to be εT11/ε0 = 32.8(1), εT22/ε0 = 17.2(1), and εT33/ε0 = 17.0(9), respectively. The dielectric, elastic, and piezoelectric constants for the Er: BZBO crystal are determined by the impedance method, with the piezoelectric coefficients d15, d24, d31, d32 and d33 are measured as 1.1(9), −5.4(2), 1.8(7), −5.9(1) and 1.1(5) pC/N, respectively. Furthermore, the temperature dependence of the piezoelectric coefficients from room temperature to 500 °C is evaluated, showing good temperature stability for d24 and d32 with variations were −7 % and 13 %, respectively.

3D electron diffraction studies of synthetic rhabdophane (DyPO4·nH2O).

In this study, we report the results of continuous rotation electron diffraction studies of single DyPO4·nH2O (rhabdophane) nanocrystals. The diffraction patterns can be fit to a trigonal lattice (P3121) with lattice parameters a= 7.019 (5) and c= 6.417 (5) Å. However, there is also a set of diffuse background scattering features present that are associated with a disordered superstructure that is double these lattice parameters and fits with an arrangement of water molecules present in the structure pore. Pair distribution function (PDF) maps based on the diffuse background allowed the extent of the water correlation to be estimated, with 2-3 nm correlation along the c axis and ∼5 nm along the a/b axis.

The potential of Gd doping as a promising approach for enhancing the adsorption properties of nickel-cobalt ferrites.

The study shows that the addition of gadolinium ions has a significant impact on the structure, morphology, and adsorption properties of Ni-Co spinel ferrite that was synthesized by the sol-gel auto-combustion method. The research also indicates that the higher the Gd content, the greater the increase in the lattice parameter, which suggests that Gd3+ ions uniformly replaced the octahedral Fe3+ ions. The morphology and chemical composition of Gd-doped Ni-Co ferrites have been studied using SEM and EDS. Gd adding to the NiCoFe matrix increases the BET surface area by 50% (from 48 to 72 m2/g) and promotes the formation of mesopores with an average radius from 3.9 to 4.9nm. The pHPZC values of Gd-doped ferrites are in the range of 7.22-7.39, which means that the ferrite surface will acquire a positive charge at natural pH, so this will promote the adsorption of Congo red anionic dye through electrostatic interaction forces. Langmuir, Freundlich, and Dubinin-Radushkevich models were used to explain the mechanism of CR adsorption on the Ni0.5Co0.5GdxFe2-xO4 adsorbent surface. The ionic-covalent parameter has been estimated to describe the surface acid-base properties. Overall, this study highlights the potential of Gd3+ doping as a promising approach for enhancing the adsorption properties of nickel-cobalt ferrites.

The Effect of In Concentration and Temperature on Dissolution and Precipitation in Sn-Bi Alloys.

Sn-Bi-based, low-temperature solder alloys are being developed to offer the electronics manufacturing industry a path to lower temperature processes. A critical challenge is the significant microstructural and lattice parameter changes that these alloys undergo at typical service temperatures, largely due to the variable solubility of Bi during the Sn phase. The influence of alloying additions in improving the performance of these alloys is the subject of much research. This study aims to enhance the understanding of how alloying with In influences these properties, which are crucial for improving the alloy's reliability. Using in situ heating synchrotron powder X-ray diffraction (PXRD), we investigated the Sn-57 wt% Bi-xIn (x = 0, 0.2, 0.5, 1, 3 wt%) alloys during heating and cooling. Our findings reveal that In modifies the microstructure, promoting more homogeneous Bi distribution during thermal cycling. This study not only provides new insights into the dissolution and precipitation behaviour of Bi in Sn-Bi-based alloys, but also demonstrates the potential of In to improve the thermal stability of these alloys. These innovations contribute significantly to advancing the performance and reliability of Sn-Bi-based, low-temperature solder alloys.