Ternary Chalcogenide Research Articles

First-Principles study of the electronic Structure, Optical, and thermoelectric properties of novel WSeX (X=S, Te) Chalcogenides: For energy harvesting application

Excellent thermal stability and tunable optoelectronic features are twouniquecharacteristicsof ternary chalcogenides. The first −principles investigations were carried out to look into the intricate interactions between the optical, thermoelectric, and electronicfeatures of novel ternary chalcogenides. The stability of these studied materials was confirmed by the computed formation energy values. There is a strong correlation between the formation energy and the ionicity of W-X bonds, indicating that materials with lower formation energy are connected to a higher number of ionic bonds. The valence band maximum and conduction band minimum of both WSeS and WSeTe materials are located at the Γ-point, which confirms they are direct band gap semiconductors. The heavier element Te is incorporated, making the electronicstructure of WSeTe more complex than that of WSeS. The ε1(ω) was negative at higher photon energy, which is associated with these materials’ response being closer to that of a metallic in the specified energy range. WSeS and WSeTe exhibit peaks in ε2(ω) representing the highest densities of electronic states that can take part in optical transitions. As fewer states become accessible for the high-energy transitions that make these materials ideal for use in optoelectronics and photovoltaics, as confirmed by the n(ω) decreases as a result of a drop in absorption. The behavior of charge carriers and their interactions with the lattices leads to an almost linear increase in electrical thermal conductivity with temperature. Because electron–phonon scattering, the main type of scattering, increases with temperature, electrical conductivity in these materials often decreases as temperature rises.

Computational Investigation of Structural, Electronic and Optical Properties of Ternary Chalcogenide TLGaQ2 Monoclinic Compounds: a First Principle Study

Purpose: This paper aim to investigate and predict by simulation the impact of the substitution of Q-site atom (Q꞊S, Se) on the TIGaQ2 monoclinic compounds for the first time, along the three main polarizations of the incident wave directions [100], [010] and [001]. Theoretical Framework: This study focuses mainly on ternary chalcogenide compounds TlGaQ2 (Q= S, Se) from ABQ2 family to highlight the objective resources aimed at promising prospects offered for them. Design/Methodology/Approach: A series of ab-initio calculations based on the (PW+PP) method within the density functional theory DFT framework were carried out with CASTEP code for the simulation of their physical properties (structural, electronic-optical). The exchange correlation potential was treated within the generalized gradient approximation (GGA) implemented in the CASTEP code and expressed by the PBE functional. Findings: The equilibrium lattice parameters are in good agreement with the available experimental results. The calculated band structure shows that are direct bandgap semiconductor nature 1.92eV (1.41eV) for TlGaS2 and TlGaSe2 respectively with a great potential for photovoltaic solar cell absorber materials. A set of optical parameters were calculated including the complex dielectric function, the reflective index, reflectivity, the absorption coefficient and loss function. The optical properties obtained revealed very interesting optical properties exhibiting strong optical absorption in UV range up to (~2x105cm-1) for both compounds making them appropriate for photovoltaic solar-cell absorber materials. Furthermore, low reflectivity and energy loss function are shown within in the visible and ultraviolet energy range, allowing them to be promising materials in several optoelectronics applications likes photosensitive devices. Implications: All these findings results show a successful accurately prediction for chalcogenide materials behavior and will be helpful for future studies allowing a better understanding of their potential applications in modern photovoltaic technologies as well as within UV ranges for optoelectronics applications.

Effect of Sb2S3 sacrificial layer thickness on structural, optical and electrical properties of CuSbS2 films and investigation of diode parameters of CuSbS2/CdS heterojunctions

The ternary copper chalcogenides CuSbS2 (CAS) is found to have appealing optical and photovoltaic properties to be used as absorber layer in thin film solar cells. However, the difficulty to grow good quality CuSbS2 layer of micrometer thickness by chemical bath deposition method holds a big challenge. In this work, we reported the effect of incorporating Sb2S3 sacrificial layer of different thickness on structural, optical and electrical properties of CAS films. The X-ray diffraction results and Raman spectroscopic analysis confirm the formation of single-phase orthorhombic crystal structure for CuSbS2. The increase of Sb content in CAS films with the increase in deposition time of Sb2S3 layer has been reflected in the change in relative intensity ratio of characteristic Raman peaks as well as in diffraction peak profiles. The magnitude of defect states in terms of Urbach energy is decreased drastically by increasing Sb percentage in the films. A clear improvement in electrical properties of CAS films is observed with the decrease in Cu/Sb ratio. The carrier density is increased by one order of magnitude from 1016 to 1017 cm−3 and hole mobility increases from 1.14 to 4.87 cm2/Vs. The impact of Sb concentration on Scottky diode parameters of CAS/CdS heterojunction was studied by using thermionic emission model. Both the ideality factor and series resistance are decreased with the increase in Sb content. The J-V measurements reveal that the integration of Sb2S3 sacrificial layer improves the PV parameters such as fill factor, open circuit voltage, photocurrent and efficiency. The overall improvement in diode parameters can be ascribed to decrease in defect states, better film quality, absorber layer thickness and improved stoichiometry of CAS films.

Ultraviolet active novel chalcogenides AScSe2 (A= K, Cs): The structural, optoelectronic, mechanical, vibrational, and thermodynamical properties for energy harvesting applications

It is essential nowadays to investigate some unique and appropriate materials for optoelectronic applications. We deliberate here for the first time, the structural, optoelectronic, mechanical, vibrational, and thermodynamical properties of hexagonal structured selenium-based ternary chalcogenides AScSe2 (A = K, Cs) by using Perdew-Burke-Ernzerhof Generalized-Gradient-Approximation (PBE-GGA). The lattice angles for these materials are found as α = β = 90° and γ = 120°. KScSe2 is optimized with lattice parameters a = b = 4.3 (Å), c = 7.81 (Å) whereas, CsScSe2 is relaxed at a = b = 4.43 (Å) and c = 8.51 (Å). The hybrid Heyd-Scuseria-Ernzerhof (HSE06) functional overestimates the lattice parameters to the extent that for KScSe2 these are found as a = b = 4.92 (Å), c = 7.10 (Å) and for CsScSe2 a = b = 5.15 (Å), c = 7.09 (Å). The energy band gap confirms the semiconducting nature of these materials. Born's criteria endorses the mechanical stability of these materials. Moreover, the temperature dependence of thermodynamic potentials and specific heat at constant volume is also determined using the harmonic approximation. The negative value of free energy ensures their thermodynamical stability. The vibrational modes are calculated by plotting the phonon dispersion and the vibrational density of states (VDOS) where infrared (IR) and Raman spectroscopy are used to characterize the vibrational modes. The optical parameters are examined at a smearing value of 0.5 eV that portray good absorptivity of the incident light from the Ultraviolet (UV) region. Thus, these materials may be potential ones to be utilized for energy harvesting applications via photovoltaic.

Ab initio Investigation of quasi-one-dimensional ternary chalcogenides Sr2ZnX3 (X = S, Se, Te) for efficient photovoltaic and thermoelectric applications

The quest for sustainable and renewable energy sources has become a vital global mission. Transition metal chalcogenide materials have garnered significant attention due to their unique low-dimensional physical properties. In this work, we explore the impact of ionic radius in modulating the physical properties of ternary chalcogenides by calculating structural, electronic, optical, and thermoelectric properties of Sr2ZnX3 (X = S, Se, Te) materials using first-principles density functional theory (DFT) as implemented in the WIEN2k program. To evaluate the effect of ionic radius, two novel semiconductors Sr2ZnSe3 and Sr2ZnTe3, were constructed using similar isostructural material Sr2ZnS3. Further optimized structure reveals that the corner-sharing ZnX4 tetrahedra extended along the b-axis confirms the quasi-one-dimensional (Q1D) nature of Sr2ZnX3 materials. Band structure analysis revealed a wide direct bandgap nature with the values of Sr2ZnS3 (3.4 eV), Sr2ZnSe3 (2.8 eV) and Sr2ZnTe3 (1.75 eV), respectively. The lower effective mass of electrons and holes suggests higher carrier mobility and charge recombination rates, vital for photovoltaic applications. The optical properties of the materials are studied in the energy range of 0–10 eV (IR–Vis–UV region). We found that Sr2ZnTe3 material exhibits higher values of dielectric function, absorption coefficient (α≈106 cm−1), refractive index, and lower reflectivity, which indicates its suitability for photovoltaic application. Thermoelectric properties are crucial for assessing material utility in thermoelectric applications, and the study revealed substantial values of the Seebeck coefficient, electrical conductivity, figure of merit (ZT) greater than 2, power factor, and lower electronic thermal conductivity. The studied properties signify Sr2ZnX3 materials as potential candidates for light-emitting semiconductors and thermoelectric applications.

Synergistic integration of ternary chalcogenide ZnIn2S4 and brownmillerite Ca2Fe2O5 for efficient degradation of diverse antibiotics: Facilitating easy retrieval with dialysis bag

This work leverages the synergetic effect of chalcogenide ZnIn2S4 (Zinc Indium Sulfide) and brownmillerite Ca2Fe2O5 (Calcium Ferrite) composite (ZC). The ZC composite with surface oxygen vacancy, superior light absorption, charge separation, good stability, and recyclability was prepared. The material could effectively degrade various antibiotics (having different structures), such as Metronidazole, Nitrofurantoin, Sulfamethoxazole, and Tetracycline with 98 %, 99.5 %, 98.4 %, and 82.4 % efficiency respectively. A customized LED chamber was used as a cost-efficient photoreactor. Post-degradation, dialysis bags were used effectively to retrieve the photocatalytic material from water, as corroborated by leaching studies based on the Inductively coupled plasma-optical emission spectrometry (ICP-OES). This work marks a significant leap forward in the quest for wastewater treatment, offering a versatile solution.

Study of defect density of copper vacancies in chalcogenide CuSbS2, CuSbSe2, CuBiS2, and CuBiSe2 heterojunction thin-film solar cells.

In the past decade, a new family of ternary chalcogenide absorber (TCA) materials MIMIIX2 (where MI = Cu, Ag, Pb; MII = Sb, Bi, In; and X = S, Se, Te) have been studied. The copper family of ternary chalcogenide CuSbS2 CuSbSe2 CuBiS2, and CuBiSe2 is an amazing absorber material for thin-film solar cells because of their suitable band gap, high absorption coefficient and inexpensive, nontoxic, environment friendly and sustainable nature. In the presented work, first time simulated defect density of copper vacancies in CuSbS2 (CAS), CuSbSe2 (CASe), CuBiS2 (CBS) and CuBiSe2 (CBSe) has based heterojunction thin-film solar cells (HJTFSCs) with buffer CdS, intrinsic i-ZnO, window ZnO: Al and back contact Mo and set the cell scheming ZnO: Al/i-ZnO/n-CdS/p-TCA/Mo using SCAPS 1D. Major focus of this paper is on the influence of copper vacancies defect density that impact on the performance of ternary chalcogenide with various parameters of solar cells, i.e. short-circuit current density (Jsc), open-circuit voltage (Voc), form factor (FF) and efficiency (η). The cell parameter set at constant temperature 300K, thickness 2.5μm, carrier density 5 × 1016cm-3, front internal transmission coefficient 1 and illumination intensity 100 mW/cm2 with AM1.5 sun light. This study clarifies the potential benefits to utilizing of ternary chalcogenide compounds as absorber material for solar cell fabrication.

Enhancement of superconductivity and structural phase transitions under pressure in FeTe0.89S0.11

The ternary iron chalcogenide, FeTe0.89S0.11 is a prominent member of the family of Fe-based superconductors with an ambient pressure Tc of around 8 K and a simple structure formed by layers of edge-sharing distorted tetrahedra separated by a van der Waals gap. Upon compression to 6 GPa, the Tc increases monotonically to 11 K. The superconductivity disappeared at about 6 GPa which was correlated to a softening of a Raman mode. High-resolution synchrotron X-ray diffraction shows that the FeTe0.89S0.11 started to transform from the monoclinic phase described by space group Cm to a disordered triclinic phase described by space group P1 at around 10 GPa (theoretical) - 14 GPa (experimental). Due to the phase transition the studied material transforms from a layered compound to a polymer, which is accompanied by a volume collapse of 4.65 %, indicating a discontinuous first-order phase transition. The disappearance of Raman modes, along with pressure independent resistivity, and ab initio calculations results support the structural and electronics phase transition. According to our results Fe(Te,S) may be useful for future high-field power applications being formed of relatively inexpensive and nontoxic elements.

A novel layered ternary metal chalcogenide Bi2Te2Se as a high-performance cathode for aqueous zinc ion batteries

With the advantages of environmental protection, low cost, and high safety, aqueous zinc ion batteries (AZIBs) have received widespread attention and have great prospects for development in the energy storage market. The cathode materials play an important role in determining the electrochemical performance of AZIBs. Layered metal chalcogenides (MCs) have attracted considerable attention because of their large layer spacing and high electrical conductivity, and have great potential for applications in the intercalation/deintercalation of zinc ions. However, these MCs still suffer from low capacities and unsatisfactory rate performances. Here, layered ternary MC Bi2Te2Se were used as the cathode for the first time, and a novel AZIB was successfully constructed. Owing to the synergistic effects of the introduction of a third element in the MC Bi2Te2Se, the AZIBs exhibited outstanding electrochemical properties, such as a high reversible specific capacity of 297.5 mAh/g (0.2 A/g), outstanding rate properties, and cycle stability (capacity retention of up to 94% after 2200 cycles at 2 A/g). This study provides an effective strategy for the development of high-performance AZIBs.

Exploring the physical properties of novel ACu3S3 (A = Sc, Y) semiconductors via first-principles calculation

Some of the distinguishing features of direct band gap ternary-type semiconductors include their adjustable optoelectronic properties and high thermal stability. The state-of-the-art density functional theory is employed to investigate the complex interplay in novel ACu3S3 (A = Sc, Y) ternary chalcogenides' electronic, optical, thermodynamic, and thermoelectric features. Based on the results, direct energy gaps nature in both these materials were observed as a result of the S-p and the Sc/Y-d orbital hybridizations. The YCu3S3 possesses a greater energy gap at the (Γ) point, resulting in higher effective mass for holes and lower effective mass for electrons as compared to ScCu3S3. The prime distinctive peaks in the ε1(ω) are observed in the visible range which then drops to zero at 8.5 eV and 8.0 eV for ScCu3S3 and YCu3S3, respectively. Both ScCu3S3 and YCu3S3 exhibited strong absorption over the whole visible and ultraviolet regions. From the noticed peaks in the reflectivity spectra, these materials can be employed efficiently as ultra-violet reflectors. The drop in the Grüneisen parameter with rising temperature shows that some vibrational modes relaxed as the temperature rises. The ScCu3S3 and YCu3S3 show a p-type conduction nature due to the positive value of the Seebeck coefficient over the entire temperature range.

Fabrication of rGO-modified ternary metal chalcogenide hybrid nanocomposite(rGO/Cu2MnSnS4) for high-performance supercapacitors

Efficient supercapacitor electrodes play a crucial role in addressing energy-related challenges and contributing to solutions for the global energy crisis. Recently, Metal chalcogenide/reduced graphene oxide (rGO) composites have garnered considerable attention due to their potential as electrode materials for supercapacitor applications. This study investigates the synergistic catalytic performance achieved by integrating ternary metal-based chalcogenides (Cu2MnSnS4) with 2D carbonaceous materials, highlighting their enhanced conductivity and catalytic activity for applications in energy conversion and environmental remediation. The current study involves the synthesis of a nanocomposite comprising rGO and copper manganese tin sulphide (Cu2MnSnS4), intended for use as an electrode material in energy storage devices. The structural characterization of the rGO/Cu2MnSnS4 nanocomposite was verified through X-ray diffraction, and the morphological analysis was conducted using scanning electron microscopy (SEM). The hybrid Cu2MnSnS4/rGO electrodes have demonstrated remarkable electrochemical characteristics, notably surpassing the performance of pure Cu2MnSnS4 in an alkaline electrolyte. Specifically, the maximum specific capacitance of Cu2MnSnS4/rGO reaches 1539 F g−1 at a scan rate of 10 mV s−1, whereas pure Cu2MnSnS4/rGO achieves a maximum specific capacitance of 948 F g−1 at the same scan rate. The findings from the electrochemical performance evaluation of the electrode material suggest that incorporating into rGO into Cu2MnSnS4 can significantly boost the supercapacitor performance of the Cu2MnSnS4 electrodes. This innovative combination has notably enhanced the overall electrochemical properties of the electrode materials, establishing it as a promising candidate for use in supercapacitor devices.

Sustainable in-situ synthesis of BaS2:Cu8S5:LaS tri-metal chalcogenide via diethyldithiocarbamate precursors for high-performing energy storage systems

Current work, for the first time, reports the synthesis of the novel BaS2:Cu8S5:LaS ternary chalcogenide for utilization in the energy storage devices owing to its superior capacitive performance. BaS2:Cu8S5:LaS was marked by remarkable optical behavior with the narrowed band gap energy i.e. 2.55 eV. Crystallographic analysis is indicative of the 16.77 nm average crystallite size. The presence of the metal sulphide bonds was confirmed by the vibrational stretches between 420 – 890 cm−1. Rod shaped particles with the suspended spheres was the predominant morphology. With the augmented redox behavior and charging-discharging behavior, fabricated electrode attained the auspicious specific capacitance of 1299F/g. Furthermore, the specific power density obtained for this electrode was 11166 W kg−1. The enhanced electrochemical performance was also exhibited by the elevated electrical conductivity showing the equivalent series resistance (Rs) = 0.48 Ω.

Efficient Photocatalytic Partial Oxidation of Aromatic Alcohols by Using ZnIn2S4 under Green Conditions.

The ternary chalcogenide ZnIn2S4 (ZIS) has been synthesized by a simple hydrothermal method in which the carcinogen thiacetamide, universally used as a precursor, has been, for the first time, replaced successfully with the harmless thiourea. ZIS has been used as photocatalyst for the partial oxidation of different aromatic alcohols to their corresponding aldehyde in water solution, under ambient conditions and simulated solar light irradiation. The photocatalytic performance of ZnIn2S4 was better than TiO2 P25. In the presence of ZIS for 4-methoxybenzyl alcohol, piperonyl alcohol, and benzyl alcohol, a selectivity towards the corresponding aldehyde of 99 % for a conversion of 46 %, 75 % for a conversion of 81 %, and 87 % for a conversion of 25 %, respectively, was obtained. For the same alcohols a selectivity of 19 % for a conversion of 41 %, 19 % for a conversion of 13 %, and 16 % for a conversion of 26 %, was observed in the presence of TiO2 P25.

Critical Review of Cu-Based Hole Transport Materials for Perovskite Solar Cells: From Theoretical Insights to Experimental Validation.

Despite the remarkable efficiency of perovskite solar cells (PSCs), long-term stability remains the primary barrier to their commercialization. The prospect of enhancing stability by substituting organic transport layers with suitable inorganic compounds, particularly Cu-based inorganic hole-transport materials (HTMs), holds promise due to their high valence band maximum (VBM) aligning with perovskite characteristics. This review assesses the advantages and disadvantages of these five types of Cu-based HTMs. Although Cu-based binary oxides and chalcogenides face narrow bandgap issues, the "chemical modulation of the valence band" (CMVB) strategy has successfully broadened the bandgap for Cu-based ternary oxides and chalcogenides. However, Cu-based ternary oxides encounter challenges with low mobility, and Cu-based ternary chalcogenides face mismatches in VBM alignment with perovskites. Cu-based binary halides, especially CuI, exhibit excellent properties such as wider bandgap, high mobility, and defect tolerance, but their stability remains a concern. These limitations of single anion compounds are insightfully discussed, offering solutions from the perspective of practical application. Future research can focus on Cu-based composite anion compounds, which merge the advantages of single anion compounds. Additionally, mixed-cation chalcogenides such as CuxM1-xS enable the customization of HTM properties by selecting and adjusting the proportions of cation M.

Probing the electronic structure, optical, and transport nature of lanthanide-based ternary materials: A First-principles perspective

High thermal stability and adjustable optoelectronic properties are the unique characteristics of lanthanide-based materials. The complex interplay between unique electronic, optical, and thermoelectric characteristics of lanthanide-based ternary chalcogenides is investigated by first principles modeling. The cohesive energy values were anticipated to be −4.54 eV/atom for PrSF and −4.87 eV/atom for PrSBr suggesting PrSBr to have the greatest bonding properties and is the most stable material. The computed formation energies range from −1.3 to −3.0 (eV/f. u), demonstrating their stability. The inclusion of bromine, a more electronegative element than fluorine, produces unique hybridization patterns and spin polarization effects. Compared to PrSBr, PrSF bonding employs more effective orbital hybridization, resulting in a greater band gap. PrSF has a higher frequency dielectric constant compared to PrSBr. The absorption edges in the ε2(ω) result from optical transitions between the Pr-f, S-p, F-p, and Br-p states. As the temperature rises, the Seeback coefficients for PrSF and PrSBr decrease exponentially. The thermal conductivity spectra of PrSF and PrSBr materials exhibit a linear increase across the temperature range. As temperature rises, the concentration of carriers and mobility increases, resulting in increased electrical conductivity values.

Synthesis of Ternary Chalcogenides in Cu-As-Se Systems by the Solvothermal Method in Organic Medium and Production of Nano-and Microparticles

Synthesis of Ternary Chalcogenides in Cu-As-Se Systems by the Solvothermal Method in Organic Medium and Production of Nano-and Microparticles

Vacancy-Defect Ternary Topological Insulators Bi2Se2Te Encapsulated in Mesoporous Carbon Spheres for High Performance Sodium Ion Batteries and Hybrid Capacitors.

Ternary topological insulators have attracted worldwide attention because of their broad application prospects in fields such as magnetism, optics, electronics, and quantum computing. However, their potential and electrochemical mechanisms in sodium ion batteries (SIBs) and hybrid capacitors (SIHCs) have not been fully studied. Herein, a composite material comprising vacancy-defects ternary topological insulator Bi2Se2Te encapsulated in mesoporous carbon spheres (Bi2Se2Te@C) is designed. Bi2Se2Te with ample vacancy-defects has a wide interlayer spacing to enable frequent insertion/extraction of Na+ and boost reaction kinetics within the electrode. Meanwhile, the Bi2Se2Te@C with optimized yolk-shell structure can buffer the volume variation without breaking the outer protective carbon shell, ensuring structural stability and integrity. As expected, the Bi2Se2Te@C electrode delivers high reversible capacity and excellent rate capability in half SIB cells. Various electrochemical analyses and theoretical calculations manifest that Bi2Se2Te@C anode confirms the synergistic effect of ternary chalcogenide systems and suitable void space yolk-shell structure. Consequently, the full cells of SIB and SIHC coupled with Bi2Se2Te@C anode exhibit good performance and high energy/power density, indicating its widespread practical applications. This design is expected to offer a reliable strategy for further exploring advanced topological insulators in Na+-based storage systems.

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Ternary chalcogenides are often studied for their remarkable heat resistance and flexible optical properties. We used density functional theory and examine complicated connections between the various physical features of the exclusive GePtCh (Ch = S, Se, and Te) ternary chalcogenides. The valence band is formed by the hybridization of the Ge-s/p/d, Pt-s/p/d, S-p, Se-p, and Te-p orbitals in the energy range of −6.0 eV to 0 eV. The materials under consideration are confirmed as indirect bandgap materials with estimated energy gaps of 1.29 eV, 0.86 eV, and 0.48 eV, respectively. By substituting Se and Te for S reduced the bandgap in these materials. The complex dielectric function’s components, absorption coefficients, real optical conductivity, energy loss functions, refractive index, reflectivity, and extinction coefficient, are studied and examined to identify their potential use in optoelectronic applications. The thermodynamic parameters of these ternary systems are calculated by employing the quasi-harmonic Debye model. The materials are suitable for thermoelectric devices, as evidenced by their considerable and outstanding thermoelectric features. The GePtTe possessed the highest absorption, indicating that it is a suitable material for the use in optoelectronic applications.

Plasmon-Induced Ultrafast Hot Hole Transfer in Nonstoichiometric CuxInyS/CdS Heteronanocrystals.

Plasmonic semiconductors are promising candidates for developing energy conversion devices due to their tunable band gap, cost-effectiveness, and nontoxicity. Such materials exhibit remarkable capabilities for harvesting infrared photons, which constitute half of the solar energy spectrum. Herein, we have synthesized near-infrared (NIR) active CuxInyS nanocrystals and CuxInyS/CdS heterostructure nanocrystals (HNCs) to investigate plasmon-induced charge transfer dynamics on an ultrafast time scale. Employing femtosecond transient absorption spectroscopy, we demonstrate that upon exciting the HNCs with sub-band gap NIR photons (λ = 840 nm), the hot holes are generated in the valence band of plasmonic CuxInyS and transferred to the adjacent semiconductor. The decreased signal intensity and accelerated hole phonon relaxation dynamics for HNCs reveal efficient transfer of plasmon-induced hot carriers from CuxInyS to CdS under both 840 and 350 nm laser excitations, providing a pathway for enhanced carrier utilization. These findings shed light on the potential of ternary chalcogenides in plasmonic applications, highlighting efficient hot carrier extraction to adjacent semiconductors.

Investigation into the physical characteristics of the compounds XBiSe2 (X = Li, Na or K).

As new materials, the ternary chalcogenides have recently brought scientists' attention. These materials are a novel class of semiconducting chemical compounds. They allow the increase of the photo-conversion efficiency, the performance, and the cheap energy cost. Such materials also provide a wide range of physical and chemical applications. The used investigation employs Density Functional Theory (DFT) implemented in the Wien2k package to systematically characterize the physical properties of ternary chalcogenide compounds XBiSe2 (X = Li, Na and K). Such method emphasizes their applicability to energy conversion technologies. Scrutinizing their electronic, optical, and thermoelectric properties elucidates the effect of alkali metal substitution on performance metrics. The results not only advance knowledge of these materials' physicochemical behaviors but also reveal their potential for tailored functionalization in next-generation energy and optoelectronic systems, marking a significant stride in material science and application-oriented research.