Ternary Crystals Research Articles

Efficiency enhancement of Dye-sensitized solar cells using Nanocomposite based One-dimensional Ternary Photonic crystal

Efficiency enhancement of Dye-sensitized solar cells using Nanocomposite based One-dimensional Ternary Photonic crystal

Electronic structure investigation and anisotropic phonon anharmonicity in ternary ZrGeTe4 single crystals

Ternary two-dimensional (2D) transition metal chalcogenides have gained immense attention because of their ability to overcome the intrinsic limitations of their binary counterparts. Layered 2D materials are important for future electronic and photonic devices owing to their low structural symmetry and in-plane anisotropy with tunable bandgap. Herein, the electronic structure and detailed vibrational properties of bulk ZrGeTe4 layered single crystals were investigated using angle-resolved photoemission spectroscopy (ARPES) and Raman scattering (RS). The ARPES results revealed an anisotropic Fermi surface of different momentum along kx and ky from the zone center and an anisotropic band structure with varying band curvatures along the high-symmetry directions. Furthermore, the RS of ZrGeTe4 was investigated under different polarizations and varying temperatures. The polarized RS exhibited twofold and fourfold symmetry orientations in different configurations, revealing the anisotropic phonon dispersions for bulk ZrGeTe4. The observed softening of Raman modes was corroborated with the anharmonic phonon dispersion, which was further supported by our third-order force constant calculations of thermal transport using density functional theory. Low lattice thermal conductivity with increasing temperature is linked with enhanced phonon–phonon scattering, which is evident from the decreased phonon lifetime and peak linewidth. In addition to these fundamental aspects, the anisotropic nature and unique layered structure of such materials reveal their bright future for next-generation nanoelectronic applications.

Tunable polymer-based ternary one-dimensional photonic crystal with PVDF piezoelectric layer in the THz spectrum

This research introduces an innovative method for crafting adjustable one-dimensional photonic crystals by integrating a polyvinylidene fluoride (PVDF) piezoelectric layer into a ternary polymer structure. The incorporation of PVDF as a piezoelectric polymer in the photonic crystal allows for the simulation of an electric field sensitive photonic crystal. Two structures of the photonic crystal are examined, one with a defect layer and one without, while the impact of piezoelectric parameters on the transmission spectrum is scrutinized. The computational outcomes clearly demonstrate that the photonic band gap can be efficiently modified by applying an external electric field in the THz frequency. Incorporating a defect mode that is sensitive to electric field allows for the creation of a narrow bandpass region (∼ 5 GHz) within a bandgap. This narrow region has the capacity to be precisely modified through the application of an external electrical field. This distinctive design proposal provides a means to govern and modify the optical characteristics of the crystal, rendering it a promising candidate for diverse photonic applications.

Optical limiting performance of Ga0.85In0.15Se and Ga0.90In0.10Se crystals in near infrared region

Optical limiter materials are essential for protecting people’s health due to its higher penetrating capabilities. In this study, Ga0.85In0.15Se and Ga0.90In0.10Se crystals were synthesized using Bridgemann-Stochbarger method to investigate their optical limiting performance in near infrared region. Linear optical results revealed that although the crystals had approximately the same band gap energy, the Ga0.90In0.10Se crystal had more defects due to its higher thickness. Open aperture Z-scan measurements were conducted with femtosecond pulsed laser at 1200 nm excitation wavelength. The examined crystals’ nonlinear absorption (NA) behavior was shown, with the Ga0.90In0.10Se crystal exhibiting the strongest NA behavior. Considering to their band gap energy and Urbach energies, the main NA mechanism was the two-photon absorption (2PA) and its contribution to NA increased with increase of the input intensity. Among the studied ternary crystals Ga0.90In0.10Se crystal showed high limiting performance with 1.11 mJ/cm2 optical limiting threshold. They are attractive candidates for efficient optical limiting applications at 1200 nm due to their strong NA behavior.

Control of chiral-optical activities by magnetic field based on the transformation of achiral binary crystals into chiral ternary crystals

Control of chiral-optical activities by magnetic field based on the transformation of achiral binary crystals into chiral ternary crystals

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

Abstract Titanium dioxide (TiO2) has attracted considerable research attentions for its promising applications in solar cells and photocatalytic devices. However, the intrinsic challenge lies in the relatively low energy conversion efficiency of TiO2, primarily attributed to the substantial band gaps (exceeding 3.0 eV) associated with its rutile and anatase phases. Leveraging multi-objective global optimization, we have identified two quasi-layered ternary Ti–O–S crystals, composed of titanium, oxygen, and sulfur. The calculations of formation energy, phonon dispersions, and thermal stability confirm the chemical, dynamical and thermal stability of these newly discovered phases. Employing the state-of-art hybrid density functional approach and many-body perturbation theory (quasiparticle GW approach and Bethe–Salpeter equation), we calculate the optical properties of both the TiOS phases. Significantly, both phases show favorable photocatalytic characteristics, featuring band gaps suitable for visible optical absorption and appropriate band alignments with water for effective charge carrier separation. Therefore, ternary compound TiOS holds the potential for achieving high-efficiency photochemical conversion, showing our multi-objective global optimization provides a new approach for novel environmental and energy materials design with multicomponent compounds.

Photoelectric Properties of GaS1-xSex (0 ≤ x ≤ 1) Layered Crystals.

In this study, the photoelectric properties of a complete series of GaS1-xSex (0 ≤ x ≤ 1) layered crystals are investigated. The photoconductivity spectra indicate a decreasing bandgap of GaS1-xSex as the Se composition x increases. Time-resolved photocurrent measurements reveal a significant improvement in the response of GaS1-xSex to light with increasing x. Frequency-dependent photocurrent measurements demonstrate that both pure GaS crystals and GaS1-xSex ternary alloy crystals exhibit a rapid decrease in photocurrents with increasing illumination frequency. Crystals with lower x exhibit a faster decrease in photocurrent. However, pure GaSe crystal maintains its photocurrent significantly even at high frequencies. Measurements for laser-power-dependent photoresponsivity and bias-voltage-dependent photoresponsivity also indicate an increase in the photoresponsivity of GaS1-xSex as x increases. Overall, the photoresponsive performance of GaS1-xSex is enhanced with increasing x, and pure GaSe exhibits the best performance. This result contradicts the findings of previous reports. Additionally, the inverse trends between bandgap and photoresponsivity with increasing x suggest that GaS1-xSex-based photodetectors could potentially offer a high response and wavelength-selectivity for UV and visible light detection. Thus, this work provides novel insights into the photoelectric characteristics of GaS1-xSex layered crystals and highlights their potential for optoelectronic applications.

Comprehensive DFT investigation of ternary thallium tetragonal crystals: assessing their viability for solar cell applications

To ascertain the suitability of the TlInX2 (X = S, Se, Te) tetragonal structures for photovoltaic applications, first-principles calculations were carried out using the pseudopotential plane wave method to assess the structural, electronic, elastic, and optical characteristics of the considered compounds via the DFT software CASTEP. For all three compounds, our calculated structural parameters were in excellent agreement with both the experimental and previous theoretical results. Our calculations provided the first predicted elastic constants for the TlInS2, TlInSe2 and TlInTe2 compounds. The three tetragonal systems were mechanically stable and exhibited pronounced and noticeable elastic anisotropy. Analysis of the optical properties revealed that TlInX2 (X = S, Se, Te) exhibited distinct absorption in the ultraviolet radiation range and pronounced optical anisotropy. The calculated bandgap values obtained using the HSE06 hybrid functional were 1.68 eV, 1.38 eV, and 1.36 eV for TlInS2, TlInSe2 and TlInTe2, respectively. These findings are of significant interest because they categorize all three compounds as promising candidates for use in photovoltaic cell applications.

Signature of phonon anharmonicity in highly in-plane anisotropic ternary HfGeTe4 single crystals

Signature of phonon anharmonicity in highly in-plane anisotropic ternary HfGeTe4 single crystals

Bismuth chalcogenide topological insulators crystals grown by the optical floating zone technique

In this paper, two procedures for the growth of both binary and ternary single crystals of bismuth chalcogenides by optical floating zone technique are described. Detailed characterization has been carried out on a series of samples, i.e. Bi2SexTe3-x, with x = 0 and 0.9, and Bi2-xSbxSe3, with x = 0 and 0.15, to isolate high quality single crystals, essential for an accurate study of the physical properties of the materials. Systematic compositional and structural analysis on the samples grown by the two different procedures have been compared to infer the optimal growth parameters to obtain the largest possible single crystals. The c-axis lattice parameter of Bi1.85Sb0.15Se3 is reported here for the first time.

Theoretical optical characterization of one-dimensional ternary photonic crystal embedded with nanocomposite of bimetallic core-shell nanoparticles

Theoretical optical characterization of one-dimensional ternary photonic crystal embedded with nanocomposite of bimetallic core-shell nanoparticles

Dynamic circularly polarized luminescence regulated by photosensitive achiral dichroic dyes in cholesteric liquid crystal medium

Herein, we have developed photosensitive ternary cholesteric liquid crystals (T-N*-LCs) by doping achiral dichroic dye PBCy and chiral inducer R/S-1 in 5CB. Under alternating UV and visible light treatment, different isomers of PBCy exhibited varying order parameter (SF) values in 5CB, resulting in T-N*-LCs showing a dynamic CPL switch from strong (SF = 0.18. glum = +0.45/-0.48) to weak (SF = 0.10. glum = +0.23/-0.21). This alteration allows for the regulation of the CPL signal of T-N*-LCs, while keeping the helical pitch and chiral spin of T-N*-LCs unchanged. Based on these phototunable CPL and fluorescence behaviors, a geminate mode device carrying different information could be prepared.

INFLUENCE OF ELECTRON IRRADIATION ON THE CRYSTAL STRUCTURE, SURFACE MICRORELIEF AND BANDGANP WIDTH OF THE TRIPLE CRYSTALS OF IRON DOPED MONOSELINIDE OF THALLIUM AND INDIUM

In this work, the effect of electron irradiation on the structure, surface morphology and band gap of single-and polycrystalsof iron-doped ternary crystals of thallium and indium monoselinides was investigated. It has been established that the synthesized polycrystalline samples, as well as the grown single crystals of thallium and indium monoselinides, are single-phase. The crystals have a tetragonal unit cell (space group I4/mcm) with the following lattice parameters: a ~ b = 8.12 Å, c = 6.88 Å, α=β=γ= 90°. Irradiation with electrons with an energy of 2 MeV and a beam current density of 0.085 μA/cm2leads to changes in the structure and properties of crystals in a complex manner depending on the electron fluence. Leads to a change in the parameters of the crystal lattice, an increase in the maximum value of the arithmetic mean deviation of the profile, as well as a decrease inthe height of the average surface roughness of the irradiated crystals. Irradiation of a powder sample with electrons with a fluence of 5x1016electron/cm2helps to increase the size of nanocrystallites from 32.50 nm to 43.33 nm.

Rational Prediction of PROTAC-Compatible Protein-Protein Interfaces by Molecular Docking.

Proteolysis targeting chimeras (PROTACs) are heterobifunctional ligands that mediate the interaction between a protein target and an E3 ligase, resulting in a ternary complex, whose interaction with the ubiquitination machinery leads to target degradation. This technology is emerging as an exciting new avenue for therapeutic development, with several PROTACs currently undergoing clinical trials targeting cancer. Here, we describe a general and computationally efficient methodology combining restraint-based docking, energy-based rescoring, and a filter based on the minimal solvent-accessible surface distance to produce PROTAC-compatible PPIs suitable for when there is no a priori known PROTAC ligand. In a benchmark employing a manually curated data set of 13 ternary complex crystals, we achieved an accuracy of 92% when starting from bound structures and 77% when starting from unbound structures, respectively. Our method only requires that the ligand-bound structures of the monomeric forms of the E3 ligase and target proteins be given to run, making it general, accurate, and highly efficient, with the ability to impact early-stage PROTAC-based drug design campaigns where no structural information about the ternary complex structure is available.

Independent-regulated double-edge Janus angular absorber for terahertz waves based on photonic edge band gaps and graphene wide-angle absorption

In this paper, three categories of Janus angle absorption structures for terahertz (THz) waves are realized by operating the edge hopping property of the photonic band gaps (PBGs) and the wide-angle absorption of graphene heterostructure. The left and right edges of the angle window are determined by the PBGs generated by photonic crystals 1 (PC1) and photonic crystals 2 (PC2), respectively. The appropriate combination of the two can obtain a transmission angle window (TAW), and the edges can be independently manipulated, which makes it possible to construct arbitrary angle filtering structures, making up for the shortage of rigid angle windows in traditional research. Graphene material has absorption potential, and when it is introduced into ternary photonic crystals 3 (PC3), high absorption at large angles will occur. The combination of PC3 and TAW will produce an absorption angle window (AAW) by using the energy cascade transmission features of photonic crystals (PCs). Contributing to the strong absorption properties, the energy transfer on both sides of PC3 is isolated. Consequently, the Janus angle absorption phenomenon will be remarkable by mirroring the PCs structures with different TAWs on both sides of PC3. Through the unique parameter design, the three relationships between the forward AAW and the backward one are investigated, that is inclusion, partial coincidence, and incoherence.

Experimental and theoretical (DFT) approaches on novel ternary liquid crystals derived from asymmetric aromatic dicarboxylic acid

Novel ternary liquid crystal (TLC) homologues series was designed and prepared from 4-methoxycinnamic acid (4MCA), homophthalic acid (HPA) and 4-n-alkyloxybenzoic acids (nOBA, where n = 6 to 12). The mesogenic behaviour, phase transition temperature, thermal span width and thermal stability factor of TLC (homologues series) were studied by polarising optical microscopy (POM) and differential scanning calorimetry (DSC) techniques. A noteworthy observation is that, TLC induces smectic A (batonnets texture) along with nematic and smectic F phases whereas, the Sm A is not perceived in the individual compounds while compared with the TLC. Further, the existence of smectic phases (Sm A and Sm F) are identified by temperature dependent X-ray diffraction (XRD) analysis. The same are correlated with DSC observations. Density functional theory (DFT) is used to optimize the molecular geometry of TLC. FMO and MEP study explores the molecular environment and quantum chemical behaviour of TLC. NBO, QTAIM and RDG analysis explicate the charge transfer with stabilization energy and non-covalent interactions. Density functional theory (DFT) calculations confirm the possible conformer of TLC.

Tunable sensitivity of a waterborne bacteria detector based on a ternary photonic crystal with high-critical-temperature superconductor and semiconductor layers

Tunable sensitivity of a waterborne bacteria detector based on a ternary photonic crystal with high-critical-temperature superconductor and semiconductor layers

Glassy and crystalline sodium ternary chalcogenide materials in the Na–As–Se system: Synthesis, properties and relation to crystallization

Sodium chalcogenide compounds, glassy and crystalline, are promising materials for a number of potential applications in non-linear optics (NLO), photovoltaic, and energy conversion and storage. This work deals with the study of the newly synthesized glasses in the Na2Se–As2Se3 chalcogenide system as well as the corresponding ternary crystals, NaAsSe2 and Na3AsSe3. We examine the glass-forming domain in the pseudo-binary system using melt-quenching and mechanical milling techniques. We also analyse the macroscopic and electrical properties of the glasses in comparison with their crystalline counterparts, and the annealed glasses yielding glassy/crystalline alloys.

Tunable terahertz piezoelectric-based one-dimensional photonic crystal

One-dimensional ternary photonic crystals with dielectric and piezoelectric layers offer intriguing properties and potential applications in the terahertz (THz) region. In the first plan, a piezoelectric layer is placed between two different dielectric layers, resulting in a structure with a controllable band gap through the application of an external electric field. In the second plan, a ternary photonic crystal is proposed, consisting of dielectric layers and a piezoelectric defect layer. This structure introduces a narrow bandpass region that can be finely adjusted using both the external electric field and the incident angle. The bandpass region is characterized by a Gaussian shape, centered around a frequency of approximately 50 THz, with a full width at half maximum (FWHM) of around 50 GHz. The proposed photonic crystal exhibits versatile tunability as a narrow bandpass filter in the THz range. The utilization of an external electric field facilitates the development of optical crystal applications, making it easier to manipulate and control the properties of the photonic crystal.

Macro- and microstructure of lead perovskite ternary piezoelectric single crystals after direct current and alternating current poling

Macro- and microstructure of lead perovskite ternary piezoelectric single crystals after direct current and alternating current poling