Ternary Compounds Research Articles

Valorization of the performance of novel and natural sodium alginate/pectin/Portulaca oleracea L. ternary composites in the adsorption of toxic methylene blue dye from the aquatic environment

This research introduces the development of a novel, sustainable, cost-effective, and eco-friendly sodium alginate (SA)-pectin (P) ternary composite, enhanced with Portulaca oleracea L. (PO) additive, which has been thoroughly investigated for its efficacy in removing hazardous methylene blue (MB) dye from wastewater. The selectivity studies using various cationic and anionic dyes were conducted. The composite microbeads that were generated underwent characterization using FTIR-ATR, SEM, XRD, zeta potential, and pHpzc analysis. Subsequently, the most favorable parameters for adsorption, including initial pH (2–12), contact time (0–180 min), adsorbent dosage (0.01–0.20 g), and temperature (298–318 K), were identified. The effect of monovalent and divalent salt concentrations on adsorption process was evaluated. The adsorption data were utilized in several isotherm (Langmuir, Freundlich, D-R, and Temkin) and kinetic (pseudo-first-order and pseudo-second-order) models. According to the Langmuir isotherm model was calculated the adsorption capacity at 298 K is 709.22 mg/g for SA/P/PO30 composite microbeads. The process of adsorption was seen to conform to a pseudo-second-order kinetic model. The results revealed that the process was both exothermic (∆Ho=−10.42kJ/mol) and spontaneous (∆Go=−26.04kJ/molat298K). Moreover, reusability analyses demonstrated that the composite microbeads that were created may be utilized several times, even after the 5th cycle. The results indicate that the developed composite microbeads have the potential to serve as an effective and inexpensive adsorbent for eliminating cationic contaminants from a wastewater.

Metal-organic framework (MOF) integrated Ti3C2 MXene composites for CO2 reduction and hydrogen production applications: a review on recent advances and future perspectives.

Titanium carbide (Ti3C2) MXenes due to their structural and optical characteristics rapidly emerged as the preferred material, particularly in catalysis and energy applications. On the other hand, because of its enormous surface/volume ratio and porosity, Metal-organic Frameworks (MOFs) show promise in several areas, including catalysis, delivery, and storage. The potential to increase the applicability of these magic compounds might be achieved by taking advantage of the inherent flexibility in design and synthesis, and optical characteristics of MXenes. Thus, coupling MOF with Ti3C2 MXenes to construct hybrid composites is considered promising in a variety of applications, including energy conversion and storage. This paper presents a systematic discussion of current developments in Ti3C2 MXenes/MOF composites for photocatalytic reduction of CO2, and production of hydrogen through water splitting. Initially, the overview and characteristics of MXenes and MOFs are independently discussed and then a detailed investigation of efficiency enhancement is examined. Different strategies such as engineering aspects, construction of binary and ternary composites and their efficiency enhancement mechanism are deliberated. Finally, different strategies to explore further in various other applications are suggested. Although Ti3C2 MXenes/MOF composites have not yet been thoroughly investigated, they are potential photocatalysts for the production of solar fuel and ought to be looked into further for a range of applications.

Controllable syntheses and magnetic and photoelectric properties modulations of CuFeS2 nanoplates

As an antiferromagnetic material, chalcopyrite CuFeS2 has both magnetic and semiconductor properties, which brings great prospects for the application of spintronics devices. Here, chalcopyrite CuFeS2 nanoplates were successfully synthesized through a template mediated method. The CuFeS2 exhibits a tetragonal phase while largely maintaining the hexagonal morphology of the CuS template, with particle sizes ranging between 90 and 120 nm. Specifically, the magnetic properties of CuFeS2 can be tuned by varying the Fe content. The strong room-temperature ferromagnetism is attributed to the coexistence of the ferromagnetic Fe7S8 and the antiferromagnetic CuFeS2, as well as to the unsaturated spin states of Fe on the surfaces of the nanoplates. Furthermore, the photoresponses of CuFeS2 nanoplates were confirmed by I-V measurements under dark and light illumination. The stable photoresponse capability is attributed to its semiconductor properties. This novel room-temperature ferromagnetism and photoelectric effect promotes the development of CuFeS2 nanoplates, and has great significance for the synthetic pathways of other ternary magnetic compounds.

Growth and characterization of Sb2(SxSe1-x)3 thin films prepared by chemical-molecular beam deposition for solar cell applications

Antimony sulfide selenide, Sb2(SxSe1-x)3 (x = 0–1), is a tunable bandgap compound that combines the advantages of antimony sulfide (Sb2S3) and antimony selenide (Sb2Se3). This material shows great potential as a light-absorbing material for low-cost, low-toxicity, and highly stable thin-film solar cells. In this study, Sb2(SxSe1-x)3 thin films were deposited by chemical-molecular beam deposition on soda-lime glass substrates using antimony (Sb), selenium (Se), and sulfur (S) precursors at a substrate temperature of 420 °C. By independently controlling the source temperatures of Sb, Se, and S, Sb2(SxSe1-x)3 thin films with varying component ratios were obtained. Scanning electron microscopy revealed significant changes in the surface morphology of the films depending on the elemental ratio of [S]/([S]+[Se]). Crystallites shaped like cylindrical microrods with d = 0.5–2 µm diameter and l = 3–5 µm length were grown at a certain angle on the substrate. X-ray diffraction patterns showed peaks corresponding to the orthorhombic structures of Sb2Se3, Sb2S3 and their ternary compounds Sb2(SxSe1-x)3. The optical characterization revealed a high absorption coefficient of 105 cm−1 in the visible and near-infrared light regions. The band gap of the compounds changed almost linearly from 1.2 eV to 1.36 eV with a change in the ratio of elements [S]/([S]+[Se]) from 0.03 to 0.08.

Experimental investigation and thermodynamic description of the Ni-Mo-Y ternary system

Nickel-based superalloys are extensively utilized in aerospace engines, marine gas turbines, and other environments with severe operating conditions. The phase relations of the Ni-Mo-Y ternary system were experimentally studied across the entire composition range at 800 °C and 1000 °C using scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). Thirteen three-phase regions were confirmed at 800 °C, and eleven three-phase regions were observed at 1000 °C. No ternary compound was observed at these temperatures. In addition, the experimental results indicate that molybdenum (Mo) has almost no solubility in the binary compounds found in the Ni-Y binary system. Furthermore, the primary solidification phases and the solidification process of typical alloys were investigated, and three different primary solidification phases were found. Based on the experimental results, thermodynamic calculations for the Ni-Mo-Y system were performed through the CALPHAD technique. The experimental results agree well with the calculated, a set of self-consistent thermodynamic parameters for the Ni-Mo-Y ternary system was obtained in the present work.

Modeling of magnetocaloric effect in RE2X2Y ternary compounds for cooling technology using hybrid intelligent learning computational methods

Cooling technology that employs magnetocaloric effect of magnetic refrigerants has been lately recognized as a green system with immense potential to meet the global refrigeration demand. Hugeness of magnetocaloric impact is one of the major factors which determines the choice of magnetic refrigerants for cooling applications. This research endeavour explores and models magnetocaloric effect (MCE) in ternary system of compounds which combine rare-earth metals (RE = Tm, Er, Ho, Dy, Tb and Gd) due to the localized f-orbital electrons, transition metals (X = Co, Cu and Ni) due to their ferromagnetism near room temperature and other metals (Y = Al, Ga, In, Cd and Sn) using genetic algorithm hybridized support vector regression (GSVR) computational approach. The results of Gaussian transformation function-based hybrid model (G-MCE-GSVR) and polynomial transformation function-based hybrid model (P-MCE-GSVR) are compared with stepwise regression-based model (SR-MCE) using different performance metrics such as mean absolute error (MAE), correlation coefficient (CC) and root mean square error (RMSE). G-MCE-GSVR model outperforms P-MCE-GSVR model using testing data samples with improvement of 66.93 % for RMSE metric, 5.69 % for CC metric and 68.58 % for MAE metric. Similarly, the P-MCE-GSVR model performs better than SR-MCE with improvements of 60.36 %, 37.63 % and 63.41 % corresponding to performance metrics RMSE, CC and MAE, respectively. G-MCE-GSVR model was also employed for investigating the influence of applied magnetic field on magnetocaloric effect in system of RE2X2Y ternary materials. The outstanding performance demonstrated by the developed models coupled with the obtained huge magnetocaloric effect would be of great significance in strengthening practical implementation of magnetic cooling technology for addressing energy crisis and global refrigeration demand.

Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first principles calculations

In this study, we investigated the ANiSn (A = Ti, Th, U) half-Heusler materials for various properties, including structural, electronic, mechanical, elastic anisotropic, optical, and thermal properties, using Density Functional Theory (DFT) with the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants satisfied Born's criteria, confirming the thermodynamic and mechanical stability of the ANiSn compounds. Mechanical stability was further assessed through bulk modulus, shear modulus, and Poisson's ratio. Our analysis revealed that TiNiSn and ThNiSn exhibit ductile behaviour, whereas UNiSn is brittle. The calculated elastic modulus indicated that the compounds we studied are elastically anisotropic. The electronic and optical properties confirmed the semiconducting nature of these materials, with significant absorption and conductivity observed in the ultraviolet region. ANiSn is suitable for manufacturing various optoelectronic devices, such as laser diodes (LDs), photodetectors, LEDs, and UV sensors, due to its high absorption coefficient in the IR to UV regions. Additionally, measured Debye and melting temperatures confirmed that TiNiSn is more thermally conductive and can be used in high-temperature structural substances. The low minimum thermal conductivity suggests that UNiSn may be a more efficient material for thermal barrier coatings (TBC) compared to TiNiSn and ThNiSn.

Ternary gallide Zr7Pd7–xGa3+x (0 ≤ x ≤ 1.8): Synthesis, crystal and electronic structures

The new ternary compound Zr7Pd7-xGa3+x (0 ≤ x ≤ 1.8) was synthesized by arc melting the elements under argon and subsequent annealing the ingots at 870 K for 720 h. The polycrystalline samples were characterized by powder X-ray diffraction (XRD) and the crystal structure of the compound was determined from single crystal X-ray diffraction data. Zr7Pd7Ga3 crystallizes with a ternary version of the Zr7Ni10 type of structure exhibiting statistical mixtures of palladium and gallium atoms on three crystallographically independent nickel sites (oS68, Cmce, a = 12.997(3), b = 9.623(2), c = 9.630(2) Ǻ, Z = 4, R1 = 0.033, wR2 = 0.067 for 719 unique reflections with Io> 2σ(Io) and 48 refined parameters). The crystal structure of Zr7Pd7Ga3 is represented by a 3D Pd–Ga framework built of sinusoidal layers of Pd and Ga stacking along the b axis sandwiching the Zr atoms. The homogeneity range of the compound Zr7Pd7–xGa3+x has been refined from powder XRD and EDX data: 0 ≤ x ≤ 1.8; variation of the lattice parameters is the following: a = 13.0174(8)–12.904(3), b = 9.6306(8)–9.559(8), c = 9.6348(8)–9.700(5) Å. Electronic structure calculations have been performed for an idealized model Zr7Pd10 as well as a model compound Zr7Pd6.5Ga3.5 revealing that the Ga-free Zr7Pd10 is significantly destabilized by strong Pd–Pd anti-bonding interactions. Substitution of Pd by Ga reduces those, stabilizing Zr7(Pd,Ga)10 which features strong heteroatomic bonding between Zr and the Pd/Ga substructure, putting it into the class of polar intermetallics.

Novel MoS2-based heterojunction as an efficient and magnetically retrievable piezo-photocatalyst for diclofenac sodium degradation

It is a challenging and meaningful task to design a piezo-photocatalyst with excellent performance under mild mechanical stirring conditions rather than ultrasonic irradiation. Herein, a hydraulic-driven piezo-photocatalytic process was proposed, using MoS2-based heterojunction as catalysts for diclofenac sodium (DCF) degradation. A magnetically retrievable MoS2/TiO2/Fe3O4 composite was designed and successfully prepared by a facile one-step solvothermal process. Among various heterojunction composites and pure MoS2, the ternary composite MoS2/TiO2/Fe3O4 exhibited the strongest piezo-photocatalysis capability, with a DCF degradation efficiency of 99.6% and a pseudo-first-order rate constant of 0.733 min−1. Additionally, the degradation efficiency of DCF was still up to 85.2% in 6 min after 5 cycles by MoS2/TiO2/Fe3O4. The ternary composite can be easily collected and separated using a magnet. There was an optimum hydraulic gradient value (0.45 s–1) for DCF degradation. •OH played a major role in DCF degradation during the hydraulic-driven piezo-photocatalytic process. A satisfactory DCF degradation was found in the actual water media. The results verify the existence of a synergetic effect between piezo and photocatalytic processes. Thereupon, the hydraulic-driven piezo-photocatalysis can be an efficient, sustainable, and energy-saving process for water treatment.

Enhanced dopamine detection using Ti3C2Tx/rGO/Pt ternary composite synthesized via microwave-assisted hydrothermal method

A novel electrochemical sensing platform for dopamine (DA) detection was developed by fabricating the ternary composite of Ti3C2Tx MXene (M) and reduced graphene oxide (rGO) with platinum nanoparticles (Pt NPs) through microwave-assisted hydrothermal heating. The exceptional electrical conductivity and rich surface chemistry of MXene provide abundant active catalytic sites for electrochemical reactions, while the large surface area of rGO facilitates ion and electron pathways. The integration of rGO in the MXene sheet, forming MXene-rGO (M_rGO) heterostructure composite, imparts long-term stability to the 2D heterostructure while providing additional electron pathways and significantly enhancing conductivity. Pt NPs synergistically increased the electrocatalytic activity of the electrochemical sensor's performance. Ternary nanocomposites were fabricated with different weight percentages (wt.%) of Pt NPs, ranging from 5 to 20. Characterizations of the samples (rGO, M, M_rGO, and 5–20 wt% Pt@M_rGO) were conducted through X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDX), Raman spectroscopy (RAMAN), and X-ray spectroscopy (XPS). Electrochemical evaluations of the samples were investigated in 0.1 M phosphate buffer solution (PBS) using cyclic voltammetry (CV) and differential pulse voltammetry (DPV) analyses. The analysis revealed that the ternary composite with 5 wt% of Pt NPs (5% Pt@M_rGO) exhibited a uniform well-distribution of Pt NPs and the highest oxidation peak for DA oxidation in CV studies. The presence of metal nanoparticles, aided by the synergistic effects between the MXene and rGO, resulted in an excellent DA sensor with a 0.147 μM detection limit from 1 to 14 μM linearity range. The sensor demonstrated outstanding selectivity, reproducibility (RSD values of 8.10%), repeatability (RSD value of 2.46%) and, excellent stability over 14 days. In human urine samples, the sensor exhibited excellent DA recovery (88.62–110.65%). This study significantly advances the development of electrochemical sensors for DA detection by introducing a rapid, facile and, efficient method for fabricating ternary composites. The fabricated sensor exhibited high sensitivity, excellent selectivity, and robust electrochemical performance, offering valuable insights into human and behavioral health advancements.

Pressure-induced magnetic and topological transitions in non-centrosymmetric MnIn2Te4

In recent years, the study of magnetic topological materials, with their variety of exotic physics, has significantly flourished. In this work, we predict the interplay of magnetism and topology in the non-centrosymmetric ternary manganese compound MnIn2Te4under external hydrostatic pressure, using first-principles calculations and symmetry analyses. At ambient pressure, the ground state of the system is an antiferromagnetic insulator. With the application of a small hydrostatic pressure (∼0.50 GPa), it undergoes a magnetic transition, and the ferromagnetic state becomes energetically favorable. At ∼2.92 GPa, the ferromagnetic system undergoes a transition into a Weyl semimetallic phase, which hosts multiple Weyl points in the bulk. The presence of non-trivial Weyl points have been verified by Wilson bands computations and the presence of characteristic surface Fermi arcs. Remarkably, we discover that the number of Weyl points in this system can be controlled by pressure and that these manifest in an anomalous Hall conductivity (AHC). In addition to proposing a new candidate magnetic topological material, our work demonstrates that pressure can be an effective way to induce and control topological phases, as well as AHC, in magnetic materials. These properties may allow our proposed material to be used as a novel pressure-controlled Hall switch.

Pressure-induced increase of coordination number of xenon in the hypervalent ternary compounds of Xe-C-O

Pressure-induced increase of coordination number of xenon in the hypervalent ternary compounds of Xe-C-O

From Metals to Semiconductors: Advancing MXY (M = Ti, Sn, Ir, X = Se, Te, Y = Se, Te) Compounds with Strain Engineering—A Computational Perspective

In this computational study, density functional theory (DFT) is employed to analyze the structural, electronic, elastic, and topological properties of ternary compounds MXY (M = Ti, Sn, Ir, X = Se, Te, Y = Se, Te). The effects of spin–orbit interaction and pressure‐induced strain are investigated to understand their influence on the stability, mechanical properties, and electronic behavior, paving the way for potential technological applications. The findings confirm that these compounds are inherently stable in nonmagnetic phases, with spin–orbit interaction critically influencing their energy–volume landscapes. The calculated lattice parameters, ratios of lattice constants, and bulk moduli closely align with existing data, confirming the reliability of our approach. Mechanical assessments reveal distinct behaviors: IrSe2 exhibits the highest stiffness due to pronounced covalent bonding, contrasting with SnTe2's elastic anisotropy and SnSeTe's nearly isotropic properties. Electronically, most compounds show metallic characteristics, except SnSe2, which behaves as a semiconductor with an indirect, pressure‐sensitive energy bandgap. Topological analysis under varying hydrostatic pressures indicates band inversions in TiSe2, IrSe2, and SnSeTe, suggesting topological phase transitions absent in other compounds. This study enriches our understanding of these materials and refines the application of DFT in material design.

Influence of Ni‐Coating Thickness on Interface Microstructure and Mechanical Properties of Mg/Ti Bimetal via Compound Casting

In this article, the influence of Nickel (Ni)coating thickness on the interfacial microstructure and mechanical properties of AZ91D/Ti–6Al–4 V bimetal fabricated by compound casting is investigated. In the results, it is shown that the Ni coating and its thickness have a significant effect on the interfacial phase compositions and mechanical properties of AZ91D/Ti–6Al–4 V bimetal. At a Ni‐coating thickness of 6.5–27.3 μm, it transforms into α‐Mg + Mg2Ni eutectic structures + blocky τ‐Ni2Mg3Al ternary compounds at the interface zone. When the Ni‐coating thickness increases to 36.1 μm, part of the Ni coating remains, and the interface layer forms, comprising the Ni solid solution layer, Mg2Ni layer, τ‐Ni2Mg3Al ternary compounds, and α‐Mg + τ‐Ni2Mg3Al particles from Ti–6Al–4 V to AZ91D side in sequence. The microhardness of the interface zone is lower than that of the Ti–6Al–4 V but higher than AZ91D. The bimetal shear strength reaches a maximum value of 87.6 MPa at a Ni‐coating thickness of 19.7 μm enhanced by 78.5% in comparison with that of the bimetal without Ni coating. The results are helpful to further enrich the interface control method of compound casting of Ti/Mg bimetal and determine the ideal interlayer thickness for maximizing interface strength.

Three-Dimensionally Printed Ternary Composites of Polyamide: Effect of Gradient Structure on Dimensional Stability and Mechanical Properties

Fused deposition modeling (FDM) 3D printing has the advantages of a simple molding principle, convenient operation, and low cost, making it suitable for the production and fabrication of complex structural parts. Moving forward to mass production using 3D printing, the major hurdle to overcome is the achievement of high dimensional stability and adequate mechanical properties. In particular, engineering plastics require precise dimensional accuracy. In this study, we overcame the issues of FDM 3D printing in terms of ternary material compounds for polyamides with gradient structures. Using multi-walled carbon nanotubes (MWCNTs) and boron nitride (BN) as fillers, polyamide 6 (PA6)-based 3D-printed parts with high dimensional stability were prepared using a single-nozzle, two-component composite fused deposition modeling (FDM) 3D printing technology to construct a gradient structure. The ternary composites were characterized via DSC and XRD to determine the optimal crystallinity. The warpage and shrinkage of the printed samples were measured to ensure the dimensional properties. The mechanical properties were analyzed to determine the influence of the gradient structures on the composites. The experimental results show that the warpage of pure polymer 3D-printed parts is as high as 72.64%, and the introduction of a gradient structure can reduce the warpage to 3.40% by offsetting the shrinkage internal stress between layers. In addition, the tensile strength of the gradient material reaches up to 42.91 MPa, and the increasing filler content improves the interlayer bonding of the composites, with the bending strength reaching up to 60.91 MPa and the interlayer shear strength reaching up to 10.23 MPa. Therefore, gradient structure design can be used to produce PA6 3D-printed composites with high dimensional stability without sacrificing the mechanical properties of PA6 composites.

Enhanced mechanical and damping properties of Cu-Modified Al-Ni eutectic alloys: Solid-solution and precipitation hardening effects

The study aimed to analyze the mechanical properties, precipitation strengthening, and microstructure of Al-Ni-Cu alloys to understand their enhanced characteristics. Additionally, the damping behavior was examined using a dynamic mechanical analyzer across a continuous heating temperature range with frequencies from 0.5 to 15 Hz. The experimental results indicate that the Al-Ni eutectic alloy, which exhibits an ultrafine Al3Ni intermetallic fiber-reinforced Al matrix, transitions to a dendritic-ultrafine eutectic composite structure. The Cu-containing alloys exhibit two distinct primary phases: α-Al and Al-Ni-Cu ternary intermetallic compounds. The eutectic matrix transforms from Al-Al3Ni to Al-Al7Cu4Ni, and subsequently to Al-Al2Cu. These microstructural evolutions result in an enhancement of the tensile yield strength from 170 MPa to 440 MPa, with additional hardening achieved through aging-induced precipitation. Moreover, the damping capacity improves with the addition of Cu at elevated temperatures, and there is an increase in frequency dependence. This paper will discuss the microstructural features, mechanical properties, deformation behaviors, and damping properties in detail.

Prepared gold-modified hollow nanosphere Co3O4/rGO composites for low concentration H2S gas detection

In this paper, Au-modified Co3O4 hollow nanospheres/graphene composites (Au-Co3O4/rGO) were synthesized for the first time through a novel “one-pot cooking” method at ambient temperature. The hollow nanospheres exhibited a particle size of approximately 10–15 nm, while the modified Au nanoparticles were about 4–5 nm in diameter. A high-efficiency and high response H2S gas sensor was constructed based on Au-Co3O4/rGO ternary composites. The effects of different Au modifying mass ratios on the H2S gas-sensitive performance of the composites were systematically investigated. At an operational temperature of 92 °C, the Au-Co3O4/rGO sensor, incorporating an Au loading mass ratio of 1.3 wt%, exhibited a response value of 175.4 for H2S at 100 ppm, a recovery time of 30 s, and a detection limit reaching as low as 10 ppb. This response was tripled compared to the undoped Co3O4/rGO sensor. At the same time, the H2S sensing mechanism by Au-Co3O4/rGO was discussed in detail.

A Simple Methodology to Gain Insights into the Physical and Compositional Features of Ternary and Quaternary Compounds Based on the Weight Percentages of Their Constituent Elements: A Proof of Principle Using Conventional EDX Characterizations

A Simple Methodology to Gain Insights into the Physical and Compositional Features of Ternary and Quaternary Compounds Based on the Weight Percentages of Their Constituent Elements: A Proof of Principle Using Conventional EDX Characterizations

Design of superconducting compounds at lower pressure via intercalating XH4 molecules (X = B, C, and N) into fcc lattices

Abstract Recently, many encouraging experimental advances have been achieved in ternary hydrides superconductors under high pressure. However, the extreme pressure required is indeed a challenge for practical application, which promotes a further exploration for high temperature (T c) superconductors at relatively low pressure. Herein, we performed a systematic theoretical investigation on a series of ternary hydrides with stoichiometry AX 2H8, which is constructed by interacting molecular XH4 (X = B, C, and N) into the fcc metal A lattice under low pressure of 0–150 GPa. We uncovered five compounds which are dynamically stable below 100 GPa, e.g., AcB2H8 (25 GPa), LaB2H8 (40 GPa), RbC2H8 (40 GPa), CsC2H8 (60 GPa), and SrC2H8 (65 GPa). Among them, AcB2H8, which is energetically stable above 2.5 GPa, exhibits the highest T c of 32 K at 25 GPa. The superconductivity originates mainly from the coupling between the electron of Ac atoms and the associated low-frequency phonons, distinct from the previous typical hydrides with H-derived superconductivity. Our results shed light on the future exploration of superconductivity among ternary compounds at low pressure.

Computational insights into structural, electronic, optical and thermoelectric features of ternary chalcogenide Ca2GeX4 (X=S, Se, Te) compounds

The advancements in materials engineering for clean energy and greenhouse gas reduction has attracted global attention. Furthermore, the distinct electrical and optical properties of ternary chalcogenides are critical for their application in solar energy conversion. In this study, the electronic, optical, thermodynamic, and thermoelectric transport properties of the ternary chalcogenide Ca2GeX4 (X = S, Se, and Te) compounds are comprehensively investigated using the density functional theory-based WIEN2k package. The findings indicate that ternary chalcogenide Ca2GeX4 compounds possess substantial band gaps and display strong covalent bonding characteristics. Analysis of the density of states reveals minimal impact from S-s and S-p states, while highlighting the significance of Ca-s and Ge-s states. The investigated materials show significant UV absorption with reflectance between 30 and 40 % which peaks at 13.5 eV at about 65 %, confirming the optical properties of the ternary chalcogenide Ca2GeX4. The positive Seebeck coefficient suggests that holes are the primary charge carriers in tested materials, with thermal energy rising in accordance with the chalcogenide's atomic number. Several thermoelectric properties that demonstrate the suitability of these materials for thermoelectric applications were also discussed. Overall, the findings confirm the thermoelectric and optoelectronic properties of Ca2GeX4 materials, which may facilitate the creation and development of effective optoelectronic devices.