Te Compounds Research Articles

A novel approach for observing band gap crossings using the SIMS technique in Pb1−x Sn x Te

This paper introduces a pioneering application of secondary ion mass spectrometry (SIMS) for estimating the electronic properties of Pb1−x Sn x Te, a compound categorized as a topological crystalline insulator. The proposed approach marks the first application of SIMS for such estimations and focuses on investigating variations in ionization probabilities and shifts in the energy distribution of secondary ions. The ionization probabilities are influenced by pivotal parameters such as the material's work function and electron affinity. The derivation of these parameters hinges upon the energy gap's positioning relative to the vacuum level for varying values of within the Pb1−x Sn x Te compound. The findings elucidate noteworthy alterations in SIMS signals, particularly near the critical point of band-gap closing.

Thiopurine S‑methyltransferase- and indolethylamine N‑methyltransferase-mediated formation of methylated tellurium compounds from tellurite.

Tellurium (Te) is a metalloid widely used in various industries. However, its toxicological impact on humans is poorly understood. In this study, we investigated the role of two methyltransferases, thiopurine S‑methyltransferase (TPMT) and indolethylamine N‑methyltransferase (INMT), in the methylation of tellurite, an inorganic Te oxyanion. The products of the reaction of Te compounds catalyzed by recombinant human TPMT and/or INMT were analyzed by liquid chromatography hyphenated to inductively coupled plasma mass spectrometry (LC-ICP-MS) and gas chromatographymass spectrometry (GC-MS). We found that TPMT catalyzes the methylation of non-methylated Te and methanetellurol to generate dimethyltelluride. On the other hand, INMT catalyzes the methylation of methanetellurol and dimethyltelluride to produce trimethyltelluronium ion, a metabolite excreted into animal urine. We conclude that TPMT and INMT are cooperatively responsible for the detoxification of Te oxyanions through methylation to form trimethyltelluronium ions.

Structural, electronic, magnetic and optical properties of GdCuX2 (X = S, Se and Te) compounds

Structural, electronic, magnetic and optical properties of GdCuX2 (X = S, Se and Te) compounds

Unraveling the multistage phase transformations in monolayer MoTe2−x

Monolayer MoTe2 exhibits a variety of derivative structural phases and associated intriguing electronic properties that enable a wealth of potential applications in future electronic and optoelectronic devices. However, a comprehensive study focusing on the complexities of the controllable phase evolution in this atomically thin film has yet to be performed. This work aims to address this issue by systematically investigating molecular beam epitaxial growth of monolayer Mo–Te compounds on bilayer graphene substrates. By utilizing scanning tunneling microscopy, we explored a series of thermally driven structural phase evolutions, including distinct T′-MoTe2, H-MoTe2, Mo6Te6 nanowires, and multistoichiometric MoTe2−x. Furthermore, we carefully investigated the critical effects of the growth parameters—annealing temperature and time and tellurium concentration—on the controllable and reversible phase transformation within monolayer MoTe2−x. The findings have significant implications for understanding the thin film synthesis and phase transformation engineering inherent to two-dimensional crystals, which can foster further development of high-performance devices.

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.

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.

First-principles study of optoelectronic and thermoelectric aspects of novel zintl phase SrAg2X2 (X = S, Se, Te) alloys for green energy applications

This work comprehensively investigates the solar energy harvesting and thermoelectric capabilities of innovative Zintl phase SrAg2X2 (X = S, Se, Te) alloys. Herein, the analysis of the structural, optoelectronic, and thermoelectric characteristics of Zintl SrAg2X2 (X = S, Se, Te) compounds has been conducted utilizing the WIEN2k code. The formation energy has been evaluated to elaborate the thermodynamic stability of Zintl compounds. The materials demonstrate characteristics of semiconductors, with anticipated band gap values of 1.78 eV for SrAg2S2, 1.63 eV for SrAg2Se2, and 1.50 eV for SrAg2Te2. The optical characteristics have been examined to assess the potential use of these phases in optoelectronic and photovoltaic systems. The standard Boltzmann transport theory has been used to analyze thermoelectric parameters concerning temperature and chemical potential. Thermoelectric features have also verified the p-type characteristics of these semiconductors. Considerably higher predicted values of the power factor and higher figure of merit demonstrate the capability of thermal energy conversion. Consequently, these outstanding optoelectronic and thermoelectric aspects values indicate that this class of materials may be highly suitable for use in solar and thermoelectric systems.

A computational approach to study optoelectronic thermoelectric behavior of ternary zinc Aluminates ZnAl2X4 (X = S, Se, Te) for low-cost energy technologies

The search for cost-effective, high-performing energy technologies has accelerated the study of new materials possessing exceptional thermoelectric qualities. This work uses a computational method to explore the thermoelectric and optoelectronic properties of ternary compounds with the goal of finding promising candidates for energy-related uses. We employ Boltzmann transport equations and density functional theory (DFT) to methodically examine the optical characteristics, electronic structure, and thermoelectric performance of ZnAl2X4 (X = S, Se, Te) compounds. The band profile reveals a semiconducting nature with direct band gap of 3.41, 3.31, 2.61 eV in ZnAl2S4, ZnAl2Se4 and ZnAl2Te4. Further, the plots of electron localization functions (ELF) provide a clear illustration of the significant hybridization of Zn-d, Al-p, and X-p states observed from the density of states. High values of optical absorbance and conductivities in UV regions confirm strong luminescent properties. The reflectance shows a red shift with increasing size and atomic no. of the chalcogenide atoms. Further, thermoelectric efficiency for these materials is estimated by calculating figure of merit values of 0.97, 0.77 and 0.716 at room temperature. Present study suggests these materials’ suitability for next-generation optical and thermoelectric devices.

Properties of bismuth based Bi2A3 (A = S, Se, Te) chalcogenides for optoelectronic and thermoelectric applications

Structural, electronic, optical, mechanical, thermoelectric and dielectric properties of binary Bi2A3 (A = S, Se, Te) chalcogenide semiconductors are studied by first-principles approach. Bismuth sulfide (Bi2S3) is found to be structurally stable in orthorhombic structure while bismuth selenide (Bi2Se3) and bismuth telluride (Bi2Te3) are stable in trigonal structure. Calculated mechanical properties reveal that all three Bi2A3 (A = S, Se, Te) compounds fulfil the mechanical stability criteria. Band structure calculations reveal that the Bi2S3 exhibits direct optical band gap (Eg = 1. 58 eV) which lies in the near-infrared (NIR) region, while the calculated Eg of Bi2Se3 and Bi2Te3 are found to be 0.53 eV and 0.35 eV, respectively lying in the far-infrared region. For Bi2S3 and Bi2Se3 compounds, the calculated dielectric properties show strong anisotropic behavior, while negligible anisotropic dielectric behavior is observed for Bi2Te3. Calculated optical properties show that all three Bi2A3 compounds possess high absorption coefficient (> 104 cm−1). For all three Bi2A3 (A = S, Se, Te) compounds, the calculated optical conductivity show prominent peak corresponding to the occurrence of optical conduction at energies 3.36 eV, 2.65 eV and 2.02 eV respectively. Calculated optical results support the results deduced from band structures and density of states spectra. Optical properties and dielectric behavior suggest that the Bi2S3 compound has suitable band gap and has potential to use for photovoltaic applications while Bi2A3 (A = Se, Te) compounds could be used in infrared detectors and other optical devices. Calculated thermal properties reveal that the Bi2A3 (A = S, Se, Te) chalcogenides could be potential materials for thermoelectric applications.

Following the Trace of Cyclodextrins on the Selenium and Tellurium Odyssey.

There is an urgent need to develop safer and more effective modalities for the treatment of numerous pathologies due to the increasing rates of drug resistance, undesired side effects, poor clinical outcomes, etc. Over the past decades, cyclodextrins (CDs) have gathered great attention as potential drug carriers due to their ability to enhance their bioactivities and properties. Likewise, selenium (Se) and tellurium (Te) have been extensively studied during the last decades due to their possible therapeutical applications. Although there is limited research on the relationship between Se and Te and CDs, herein, we highlight different representative examples of the advances related to this topic as well as give our view on the future directions of this emerging area of research. This review encompasses three different aspects of this relationship: (1) modification of the structure of the different CDs; (2) formation of host-guest interaction complexes of naïve CDs with Se and Te derivatives in order to overcome specific limitations of the latter; and (3) the use of CDs as catalysts to achieve novel Se and Te compounds.

Quantum spin Hall insulating phase in two-dimensional MA2Z4 materials: SrTl2Te4 and BaTl2Te4

With the recent synthesis of two-dimensional (2D) MoSi2N4, the 2D material family with the general formula MA2Z4 has become increasingly popular. However, their topological properties have yet to be explored. Using first-principles calculations, we examine the electronic and topological properties of monolayer MA2Z4 (M = Ca, Sr, or Ba; A = In or Tl; Z = S, Se, or Te) compounds. Our study reveals the quantum spin Hall phase in SrTl2Te4 and BaTl2Te4 with a nontrivial topological bandgap of 97 and 28 meV, respectively, under a hybrid functional approach with the inclusion of spin–orbit coupling. Remarkably, the Z2 topological invariant and the presence of gapless edge states further confirmed their nontrivial topological phase. In addition, we demonstrate the quantized spin Hall conductivity in SrTl2Te4, which stems from the non-zero Berry curvature. The topological phase transition is driven by SOC due to the band inversion between the Te-px+py and Tl-s orbitals around Γ. Interestingly, the nontrivial topological properties are robust against strain and preserved under an applied electric field. Finally, our research identifies that the emergent MA2Z4 monolayers have interesting topological properties and have great potential for experimental realization of future topological applications.

Tellurium and Nano-Tellurium: Medicine or Poison?

Tellurium (Te) is the heaviest stable chalcogen and is a rare element in Earth's crust (one to five ppb). It was discovered in gold ore from mines in Kleinschlatten near the present-day city of Zlatna, Romania. Industrial and other applications of Te focus on its inorganic forms. Tellurium can be toxic to animals and humans at low doses. Chronic tellurium poisoning endangers the kidney, liver, and nervous system. However, Te can be effective against bacteria and is able to destroy cancer cells. Tellurium can also be used to develop redox modulators and enzyme inhibitors. Soluble salts that contain Te had a role as therapeutic and antimicrobial agents before the advent of antibiotics. The pharmaceutical use of Te is not widespread due to the narrow margin between beneficial and toxic doses, but there are differences between the measure of toxicity based on the Te form. Nano-tellurium (Te-NPs) has several applications: it can act as an adsorptive agent to remove pollutants, and it can be used in antibacterial coating, photo-catalysis for the degradation of dyes, and conductive electronic materials. Nano-sized Te particles are the most promising and can be produced in both chemical and biological ways. Safety assessments are essential to determine the potential risks and benefits of using Te compounds in various applications. Future challenges and directions in developing nano-materials, nano-alloys, and nano-structures based on Te are still open to debate.

MOCHAs: An Emerging Class of Materials for Photocatalytic H2 Production.

Production of green hydrogen (H2) is a sustainable process able to address the current energy crisis without contributing to long-term greenhouse gas emissions. Many Ag-based catalysts have shown promise for light-driven H2 generation, however, pure Ag-in its bulk or nanostructured forms-suffers from slow electron transfer kinetics and unfavorable Ag─H bond strength. It is demonstrated that the complexation of Ag with various chalcogenides can be used as a tool to optimize these parameters and reach improved photocatalytic performance. In this work, metal-organic-chalcogenolate assemblies (MOCHAs) are introduced as effective catalysts for light-driven hydrogen evolution reaction (HER) and investigate their performance and structural stability by examining a series of AgXPh (X=S, Se, and Te) compounds. Two catalyst-support sensitization strategies are explored: by designing MOCHA/TiO2 composites and by employing a common Ru-based photosensitizer. It is demonstrated that the heterogeneous approach yields stable HER performance but involves a catalyst transformation at the initial stage of the photocatalytic process. In contrast to this, the visible-light-driven MOCHA-dye dyad shows similar HER activity while also ensuring the structural integrity of the MOCHAs. The work shows the potential of MOCHAs in constructing photosystems for catalytic H2 production and provides a direct comparison between known AgXPh compounds.

Temperature-Dependent Structural and Elastic Properties of CdS, CdSe, and CdTe Compounds Studied by Statistical Moment Method

The statistical moment method has been applied to investigate the temperature effects on the lattice parameters and elastic properties of the zinc-blende CdX (X = S, Se, Te) compounds. The analytical expressions of thermal-induced atomic displacement, lattice constant, elastic moduli (Young’s modulus, bulk modulus and shear modulus) and elastic constants (including C11,C12 and C44) of the zinc-blende compounds have been derived. We have pointed out that the temperature effects on the elastic properties of CdS and CdSe are almost the same. And the elastic quantities of CdS and CdSe are more strongly dependent on temperature than those of CdTe semiconductor. This phenomenon is caused by the weaker coupling force of Cd-Te bonds compared to those of Cd-S and Cd-Se bonds. Furthermore, from the calculated Debye temperatures of CdX (X = S, Se, Te) compounds we conclude that CdS has higher phonon thermal conductivity and is therefore more thermally conductive among the three semiconductor compounds. The calculations of present work can be used as an appropriate reference for the experiments in future.

Rational design and synthesis of Cr1–x Te/Ag2Te composites for solid-state thermoelectromagnetic cooling near room temperature

Materials with both large magnetocaloric response and high thermoelectric performance are of vital importance for all-solid-state thermoelectromagnetic cooling. These two properties, however, hardly coexist in single phase materials except previously reported hexagonal Cr1−x Te half metal where a relatively high magnetic entropy change (−ΔS M) of ∼2.4 J⋅kg−1⋅K−1 @ 5 T and a moderate thermoelectric figure of merit (ZT) of ∼1.2 × 10−2@ 300 K are simultaneously recorded. Herein we aim to increase the thermoelectric performance of Cr1−x Te by compositing with semiconducting Ag2Te. It is discovered that the in-situ synthesis of Cr1−x Te/Ag2Te composites by reacting their constitute elements above melting temperatures is unsuccessful because of strong phase competition. Specifically, at elevated temperatures (T > 800 K), Cr1−x Te has a much lower deformation energy than Ag2Te and tends to become more Cr-deficient by capturing Te from Ag2Te. Therefore, Ag is insufficiently reacted and as a metal it deteriorates ZT. We then rationalize the synthesis of Cr1−x Te/Ag2Te composites by ex-situ mix of the pre-prepared Cr1−x Te and Ag2Te binary compounds followed by densification at a low sintering temperature of 573 K under a pressure of 3.5 GPa. We show that by compositing with 7 mol% Ag2Te, the Seebeck coefficient of Cr1−x Te is largely increased while the lattice thermal conductivity is considerably reduced, leading to 72% improvement of ZT. By comparison, −ΔS M is only slightly reduced by 10% in the composite. Our work demonstrates the potential of Cr1−x Te/Ag2Te composites for thermoelectromagnetic cooling.

Symmetry-selective quasiparticle scattering and electric field tunability of the ZrSiS surface electronic structure

Three-dimensional Dirac semimetals with square-net non-symmorphic symmetry, such as ternary ZrXY (X = Si, Ge; Y = S, Se, Te) compounds, have attracted significant attention owing to the presence of topological nodal lines, loops, or networks in their bulk. Orbital symmetry plays a profound role in such materials as the different branches of the nodal dispersion can be distinguished by their distinct orbital symmetry eigenvalues. The presence of different eigenvalues suggests that scattering between states of different orbital symmetry may be strongly suppressed. Indeed, in ZrSiS, there has been no clear experimental evidence of quasiparticle scattering reported between states of different symmetry eigenvalues at small wave vector q⃗. Here we show, using quasiparticle interference, that atomic step-edges in the ZrSiS surface facilitate quasiparticle scattering between states of different symmetry eigenvalues. This symmetry eigenvalue mixing quasiparticle scattering is the first to be reported for ZrSiS and contrasts quasiparticle scattering with no mixing of symmetry eigenvalues, where the latter occurs with scatterers preserving the glide mirror symmetry of the crystal lattice, e.g. native point defects in ZrSiS. Finally, we show that the electronic structure of the ZrSiS surface, including its unique floating band surface state, can be tuned by a vertical electric field locally applied by the tip of a scanning tunneling microscope (STM), enabling control of a spin–orbit induced avoided crossing near the Fermi level by as much as 300%.

A first-principles study on the promising thermoelectric properties of SnX (X = S, Se, Te) compounds.

SnSe has emerged as an outstanding thermoelectric material due to its exceptional performance. In this study, first-principles calculations are employed to investigate the thermoelectric properties of materials within the SnX family, where X can be either S, Se, or Te. Initially, we assessed the stability of SnX (X = S, Se, Te). We found that SnS exhibits better mechanical and thermal stability than SnSe and SnTe. We then conduct phonon and electronic transport analysis. Following the general rule that heavier atoms have lower thermal conductivity, SnTe demonstrates lower thermal conductivity due to its low group velocity compared with SnS and SnSe. Regarding electrical transport properties, the band gaps for SnS, SnSe, and SnTe are 0.56, 0.54, and 0.35 eV, respectively. Notably, the small band gap and higher degeneracy in its band valleys for SnTe make it more effective for achieving a high power factor. The maximum ZT values are determined to be 1.41, 1.41, and 1.87 for SnS, SnSe, and SnTe, respectively. Remarkably, ZTmax of SnTe exceeds that of SnSe by 32.6%. Overall, the results clearly demonstrate that SnTe exhibits superior thermoelectric properties compared to SnSe and SnS. This study provides valuable insights into the electronic structure, thermal conductivity, and mechanical and thermal stability of materials within the SnSe family, such as SnS or SnTe, without the need for extensive and costly experimental work.

Vapor–liquid–solid synthesis of Ag2Te using chemical vapor deposition method

Silver telluride, Ag2Te, has been selectively synthesized by conventional chemical vapor deposition (CVD) via the vapor–liquid–solid growth mechanism. The pre-deposited Ag film on the SiO2/Si substrate was chemically reacted with vaporized Te atoms and transformed into liquid-phase Ag–Te during the CVD process. The appropriate supply of Te vapor to the Ag film influenced the stoichiometry of Ag–Te compounds, and the formation of stoichiometric Ag–Te compounds was well-explained by the phase diagram of the Ag–Te system. We found that Ag2Te was grown in the liquid of Ag–Te under the Te-poor condition, while Ag5Te3 and Te were simultaneously solidified under the Te-rich condition. The high-temperature synthesis of Ag2Te showed higher crystallinity and better stoichiometry than the low-temperature synthesis. This study demonstrates that Ag2Te can be selectively synthesized by conventional CVD via delicate control over the phases of the complex Ag–Te system.

In-depth analysis of ternary NaCuX (X = Se and Te) chalcogenides: Bridging structural elastic, electronic, and optical properties

This study employs density functional theory (DFT) using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+1o) approach to investigate the structural, elastic, electronic, and optical properties of NaCuX (X = Se and Te) compounds. Additionally, the modified Becke-Johanson (TB-mBJ) potential is applied to ensure accurate band gap results. Both compounds exhibit semiconducting behavior with a direct band gap at the Γ point. The computed elastic constants confirm mechanical stability for NaCuSe and NaCuTe, as evidenced by their respective bulk modulus, Young modulus, shear modulus, Poisson's ratio, B/G ratio, and elastic anisotropy. The materials display ductile characteristics, indicated by their B/G ratio and Poisson's ratio. The Debye temperature (θD) reveals that NaCuSe possesses the highest thermal conductivity. A decrease in θD is observed from NaCuSe to NaCuTe due to declining elastic constants. Additionally, anisotropy in acoustic velocities is assessed and discussed. The study's equilibrium structural properties align well with experimental data. Optical properties, including frequency-dependent dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity, and energy loss function, are calculated and comprehensively analyzed.

The Corrosion of Mn Coatings Electrodeposited from a Sulphate Bath with Te(VI) Additive and Influence of Phosphate Post-Treatment on Corrosion Resistance

Manganese coatings are excellent for the cathodic protection of steel against corrosion. Although manganese is more electrochemically active than widely used protective coatings of zinc, the exceptional resistance of manganese coatings in neutral and basic media is determined by the film of insoluble corrosion products, which forms on the surface of manganese and greatly suppresses its further corrosion. It is known that the electrodeposition process of Mn coatings from sulphate electrolytes is positively affected by some additives of chalcogenide (S, Se and Te) compounds in the electrolyte. However, a more detailed study on the corrosion properties of Mn coatings electrodeposited from sulphate bath with Te(VI) additive is lacking. In this work, the measurements of free corrosion potential and potentiodynamic polarization in a neutral NaCl solution, as well as the corrosion resistance properties of obtained Mn coatings, were evaluated in a salt spray chamber. It was obtained that the best corrosion resistance was shown by Mn coatings, electrodeposited at the cathodic current density of 15 A⋅dm−2 and at higher temperatures (60 and 80 °C). Meanwhile, the corrosion resistance of phosphated Mn coatings, obtained from a room temperature bath, increased about 5 times and reached up to 1000 h until corrosion of the steel substrate occurred.