Properties Of Crystals Research Articles

Numerical simulation of the creep of a turbine blade made of a monocrystalline alloy

The article is devoted to the creep model of a monocrystalline alloy and the development of a methodology for identifying material parameters based on the results of physical experiments. A finite element analysis of the creep of a gas turbine engine blade was performed. Creep is one of the most dangerous types of deformation in the operating conditions of turbine blades. In the process of studying the problems of assessing the strength of turbine blades of aircraft engines and power plants, special attention should be paid to the study of stress redistribution during creep. The characteristics of the crystallographic structures of modern turbine blades have a very significant influence on the progress of the crack development process during engine operation. To date, turbine blades are manufactured by the method of single-crystal casting. This type of blade material structure is characterized by orthotropic mechanical properties. This study considers the steady-state creep model of an anisotropic heat-resistant single-crystal alloy with cubic symmetry. The authors carried out a numerical simulation of the material parameters using the well-known literary creep properties of single crystals. An algorithm is described that allows you to determine some creep characteristics of single crystals. The parameters of the given ratios can be obtained after conducting direct experiments, or based on micromechanical analysis, using the example of composite materials. The authors calculated the creep constants of a typical heat-resistant monocrystalline alloy as a result of the approximation of its creep curves, which were obtained experimentally. Based on the Norton-Bailey equation and using the Maple Release 2021.0 calculation complex, a graph of the dependence of the rate of creep deformation on the level of load applied to the material was plotted, and the minimum rate of deformation and creep constants were also determined. The results of the calculations were used for finite-element simulation of creep on the example of a solid-state model of a high-pressure turbine blade. Several series of calculations were carried out on the basis of the ANSYS Workbench complex, in particular, the calculation of the elastic problem when the blade is loaded by centrifugal forces, as well as the accumulation of creep deformations at different exposure times. Graphs of the change in equivalent stresses and creep deformations as a function of time are plotted.

Exploration of the structure, electronic and optical properties of AB 2(PO3)5 polyphosphates: a first-principle approach

The density functional theory method was applied using the gradient PBE, incorporating the hybrid PBE0 functional along with dispersion corrections D3(BJ). These objectives were accomplished through the utilization of the CRYSTAL package, employing a localized atomic orbital basis. Calculations encompassing crystal properties, including electronic, structural, and linear/nonlinear opto-electronic characteristics, were conducted for monoclinic AB 2(PO3)5. Specifically, the polyphosphates investigated in this study are RbPb2(PO3)5, CsPb2(PO3)5, KBa2(PO3)5, and RbBa2(PO3)5. It was demonstrated that in monoclinic phosphates, phosphorus and oxygen atoms form infinite chains [PO4]∞ based on the· ⋯ O1-P-O1 ⋯ ·structure. Alkali metal and lead (barium) atoms are surrounded by oxygen atoms O2, forming polyhedra. Infrared absorption spectra calculations confirmed the presence of chain backbone structural units. Additionally, band structure and partial density of electronic states were determined. The nature of valence and unoccupied states was also investigated. In lead-doped compounds, lead atoms contribute to the formation of upper-valence and lower-unoccupied states. Conversely, in barium-doped compounds, the upper valence states are primarily formed by O2 p-states, while the lower unoccupied states are formed by phosphorus. Also, the coefficients of second harmonic generation and birefringence were calculated, assessing the potential use of phosphates as nonlinear optical materials.

Electronic, optical, phonon, and thermodynamic properties of bismuth oxyhalides for photocatalysis application using density functional theory

Bismuth oxyhalide (BiOX) represents a class of layered materials distinguished by unique physicochemical and optical characteristics. This study delivers an extensive investigation into the properties of BiOX crystals, employing first-principles calculations to analyze the electronic band structure, projected density of states (PDOS), Raman and infrared (IR) spectra, dielectric functions, alongside phonon and thermodynamic properties. The computed electronic band gaps BiOI, BiOBr, BiOCl, and BiOF crystals were determined to be 2.19 eV, 3.05 eV, 3.29 eV, and 3.43 eV, respectively. Furthermore, an analysis of the PDOS for each BiOX type indicates that the valence band maximum (VBM) primarily comprises dominant O 2p and halide X np states, while the conduction band minimum (CBM) predominantly features Bi 6p states. In addition, significant absorption edges for BiOI, BiOBr, BiOCl, and BiOF crystals, oriented along the [100] axis, were observed at wavelengths of 540 nm, 449 nm, 367 nm, and 320 nm, respectively. The Raman spectral analysis revealed a noticeable shift correlating with the increasing number of halogen atoms, with intensity enhancements observed at elevated temperatures. Phonon dispersion studies corroborated the geometric stability of the optimized structures of BiOX crystals. Thermodynamic evaluations suggested that BiOX materials exhibit qualities characteristic of hard materials at higher temperatures while displaying softer material attributes at lower temperatures. In summary, this research substantially enriches the current understanding of bismuth oxyhalides by detailing their structural, electronic, optical, phonon, and thermodynamic properties. The findings presented in this study provide a foundational basis for future advancements in photocatalytic applications and material development.

Dy3+ doped Zn0.66Mg0.3Al2O4 nanophosphor for high dose radiation thermoluminescence dosimetric applications

Zinc Magnesium Aluminate doped with Dysprosium (Zn (1-x-y) Mg(y)Al2O4:x Dy (x=0.04 and y=0.3 mol%)) was prepared using the solution combustion synthesis method. The prepared phosphor was characterized using energy-dispersive X-ray spectroscopy, scanning electron microscopy, X-ray diffraction, transmission electron microscopy, and Fourier transform infrared, respectively, to study crystal structure, surface morphology, and vibrational properties. The thermoluminescence peak temperatures were 250°C, 248°C, and 246°C at irradiating doses of 600–1000 Gy, respectively. Through the computation of the activation energy (E), order of kinetics (b), and frequency factor (s−1), the kinetic parameters were assessed using the TL glow curve. It is observed from the TL dose-response curve that the intensity rises nearly linearly for all doses between 600 and 1000 Gy. Nanophosphor Zn0.66Mg0.3Al2O4:0.04Dy shows almost linear dose-response for a dose range of 600–1000 Gy and an optimum activation energy (E) of 0.93–0.97 eV, which makes it suitable for high-dose radiation thermoluminescence dosimetric applications.

Optical properties of crystals and two-phase ceramics of the AgCl0.25Br0.75 – AgI system

Research of materials’ optical properties is critical for further development and manufacturing of optical products. While recently, single crystals and two-phase ceramics of the AgCl0.25Br0.75 – AgI system have been developed by the authors. This work is focused on studying the transmission ranges, refractive index dispersion, optical losses, and photoresistance of materials in the AgCl0.25Br0.75 – AgI system, as well as comparing the properties of single-crystals and ceramics. The materials are transparent in the visible and IR regions from 0.49 to 54 um, as well as in the terahertz (far IR and millimeter regions) of 300–1500 um (0.3–1.0 THz). For all compositions, the refractive index in the IR varied from 2.107 to 2.436. The materials’ absorption coefficients were (0.06–6.67) ∙ 10-4 in the middle IR, which is lower compared to other halide materials known and indicates low optical loss. Finally, both single-crystals and two-phase ceramics showed a trend towards an increase in photoresistance with a rise of the AgI content in the AgCl0.25Br0.75 solid solution. After UV irradiation, the materials showed a decrease in transmission in the visible and middle IR (to 10 µm) with negligible loss at a wavelength of 10 µm or more. For a single crystal and two samples of ceramics with a composition of 20 mol. % AgI in AgCl0.25Br0.75, a comparison of properties was conducted in this study. Based on the comparison results, close but not identical values of the refractive indices, an increase in the absorption coefficient for ceramic materials, and a low photoresistance of the sample obtained from the mechanical mixture were revealed. The last two characteristics are associated with the high heterogeneity of two-phase ceramics based on a mechanical mixture, which leads to a deterioration in functional properties. These results prove high prospects for the use of these materials in fiber optics and photonics for medical technologies, thermography, and optoelectronics.

New insights into the crystal structure and physical properties of the antiferromagnetic Mn2MAl (M = Fe, Co, Ni) alloys

New insights into the crystal structure and physical properties of the antiferromagnetic Mn2MAl (M = Fe, Co, Ni) alloys

Green synthesis of novel Z-scheme SnS2/HAp nanocomposite using Ocimum tenuiflorum leaf extract and investigation of its photocatalytic activity.

The present study focuses on the green synthesis of a novel Z-scheme SnS₂/HAp photocatalyst using Ocimum tenuiflorum (tulsi) leaf extract as a stabilizing agent. This approach not only emphasizes sustainability but also adds value to waste by extracting hydroxyapatite (HAp) from Labeo rohita fish scales, addressing the challenge of their disposal. The synthesized photocatalyst was thoroughly characterized using a range of analytical techniques to evaluate its crystal structure, optical properties, morphology, and elemental composition. The photocatalytic activity of the SnS₂/HAp composite was assessed through the degradation of gentian violet (GV) dye, a representative organic pollutant. Various reaction parameters were optimized to enhance the degradation efficiency, and the photocatalyst's performance was further tested across different water matrices. Under optimal conditions, the SnS₂/HAp photocatalyst achieved a maximum photodegradation efficiency of 97.49% with a rate constant of 0.0494min- 1 for GV dye. Additionally, it exhibited an efficiency greater than 70% against other emerging pollutants via advanced oxidation processes (AOP). The enhanced photocatalytic activity was attributed to the formation of a Z-Scheme heterojunction between SnS2 and HAp, which enhanced the charge separation efficiency and delayed the charge recombination. The study also demonstrated the photocatalyst's remarkable reusability, maintaining high performance over five cycles and across various water environments. This highlights its potential as a sustainable solution for the removal of organic pollutants from aqueous streams. Finally, a Z-scheme electron transport mechanism is proposed to explain the photodegradation process of GV dye using the SnS₂/HAp photocatalyst.

Advances in and Future Perspectives on High-Power Ceramic Lasers

Advancements in laser glass compositions and manufacturing techniques has allowed the development of a new category of high-energy and high-power laser systems which are being used in various applications, such as for fundamental research, material processing and inertial confinement fusion (ICF) technologies research. A ceramic laser is a remarkable revolution in solid state lasers. It exhibits crystalline properties, high yields, better thermal conductivity, a uniformly broadened emission cross-section, and a higher mechanical constant. Polycrystalline ceramic lasers combine the properties of glasses and crystals, which offer the unique advantages of high thermal stability, excellent optical transparency, and the ability to incorporate active laser ions homogeneously. They are less expensive and have a similar fabrication process to glass lasers. Recent developments in these classes of lasers have led to improvements in their efficiency, beam quality, and wavelength versatility, making them suitable for a broad range of applications, such as scientific research requiring ultra-fast laser pulses, medical procedures like laser surgery and high-precision cutting and welding in industrial manufacturing. The future of ceramic lasers looks promising, with ongoing research focused on enhancing their performance, developing new doping materials and expanding their functional wavelengths. The ongoing progress in high-power ceramic lasers is continuously expanding the limits of laser technology, therefore allowing the development of more powerful and efficient systems for a wide range of advanced and complex applications. In this paper, we review the advances, limitations and future perspectives of ceramic lasers.

Nanohybrids of B- and N-codoped reduced graphene oxide/CeO2–Co3O4 nanocomposite for efficient water oxidation

Transition metal oxides are well known as highly active and durable catalysts for the oxygen evolution reaction (OER). In this work, to enhance the electrocatalytic activity of CeO2 nanostructure in the water oxidation reaction, CeO2/Co3O4 and boron-nitrogen co-doped reduced graphene oxide incorporated (B,N-rGO) into CeO2/Co3O4 with a weight ratio of 3:1 of nanoparticles to graphene oxide were synthesized using co-precipitation and hydrothermal methods, respectively. The prepared materials were studied in detail regarding their crystal structure and morphological properties. The as-prepared materials were used as modified carbon paste electrodes for electrochemical water oxidation in an alkaline solution. The results showed that incorporating graphene oxide network into the nanoparticles structure enhances their OER performance. The material based on CeO2/Co3O4@B,N-rGO hybrid nanocomposite showed excellent OER activity with an overpotential of 410@10 mA cm−2, which is 240 and 140 mV less than that of the single CeO2 and CeO2/Co3O4 samples. Also, CeO2/Co3O4@B,N-rGO displayed the lowest Tafel slope and charge transfer resistance among the other catalysts. Moreover, the proposed catalyst displayed high stability and durability during OER. The enhanced OER performance of the CeO2/Co3O4@B,N-rGO is attributed to several catalytically active sites created by B and N doped rGO in the nanocomposite structure. The high performance of this catalyst results from the synergy of combining CeO2/Co3O4 nanoparticles with a three-dimensional co-doped rGO network.

High-temperature structure, elasticity, and thermal expansion of ε-ZrH1.8

Zirconium hydride is a promising candidate material for nuclear microreactor applications as a solid-state moderator component, owing to its favorable neutronics properties and good thermal stability over other metal hydrides. In the present work, the crystal structure, thermal expansion, and elastic properties of the hydrogen-rich ε phase hydride were measured at elevated temperatures in the range 300–900 K. Samples were prepared by direct hydriding Zircaloy-4 metal – a nuclear-grade zirconium alloy. Room-temperature lattice parameters agree well with those reported from literature for unalloyed zirconium hydride and fall within an observed quadratic H-content dependence. The coefficients of thermal expansion, determined from lattice expansion and dilatometry, agree well within our work but were about 30 % lower than those reported by others for unalloyed hydrides. Density functional theory-based molecular dynamics simulations were used to compare with thermal expansion and elasticity measurements. Results showed lattice parameter temperature dependence and slope of thermal expansion align with those from measurements. Based on diffraction scans at select temperatures, ε phase remained stable in air up to at least 770 K. Likewise, dilatometry showed smooth thermal expansion up to the thermal decomposition temperature around 950 K. The precise decomposition temperature was not determined via diffraction due to sparse scanning. The complete elastic property measurements were gathered for ε-phase Ziracloy-4 hydride for the first time. Young's modulus was lower compared to the metal and δ hydride phases. High-temperature elasticity measurements were limited to <350 K due to acoustic dissipation effects.

A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal

ContextWe perform density functional theory calculations to study the dependence of the structural and electronic properties of the amino acid sarcosine crystal structure on hydrostatic pressure application. The results are analyzed and compared with the available experimental data. Our findings indicate that the crystal structure and properties of sarcosine calculated using the Grimme dispersion-corrected PBE functional (PBE-D3) best agree with the available experimental results under hydrostatic pressure of up to 3.7 GPa. Critical structural rearrangements, such as unit cell compression, head-to-tail compression, and molecular rotations, are investigated and elucidated in the context of experimental findings. Band gap energy tuning and density of state shifts indicative of band dispersion are presented concerning the structural changes arising from the elevated pressure. The calculated properties indicate that sarcosine holds great promise for application in electronic devices that involve pressure-induced structural changes.MethodsThree widely used generalized gradient approximation functionals—PBE, PBEsol, and revPBE—are employed with Grimme’s D3 dispersion correction. The non-local van der Waals density functional vdW-DF is also evaluated. The calculations are performed using the projector-augmented wave method in the Quantum Espresso software suite. The geometry optimization results are visualized using VMD. The Multiwfn and NCIPlot programs are used for wavefunction and intermolecular interaction analyses.

An analysis of the synthesis, crystal structure, optical, spectroscopic, mechanical, self-focusing, and third-order nonlinear optical properties of Kojic acid single crystals

An analysis of the synthesis, crystal structure, optical, spectroscopic, mechanical, self-focusing, and third-order nonlinear optical properties of Kojic acid single crystals

Dynamic control of Lamb modes in phononic crystals

This study explores the possibilities of temporal control of one-dimensional phononic crystal consisting of a homogeneous piezoelectric plate on which metallic electrodes are structured. Previous works [1] have shown that Lamb-type guided modes in these periodically structured piezoelectric ceramic plates exhibit a tunable frequency dispersion that can be controlled by external electric circuits connected to the electrodes. In this study we develop a device enabling changes in the electric boundary conditions (EBC) from one condition to another by making use of switches driven by a microcontroller. This device agility is exploited to perform dynamic control of the crystal properties. To our knowledge, this is the first study devoted to the dynamic modulation of Lamb-type guided waves. Here, we do not simply change the EBCs as a function of time, but we create a "wave" of modulation of properties. Broadband translation of Lamb-wave dispersion curves in the frequency-wavenumber space (f, k) are observed, depending on the modulation speed. Experimentally, the translation of the S0 mode is detected. The relationship between the position of static bands and the position of bands after temporal modulation obeys a very simple vector rule in the (f, k) space. [1] Phys. Rev. B 99, 094302 (2019).

Improving Crystal Property Prediction from a Multiplex Graph Perspective.

Graph neural networks (GNNs) have proven to be effective tools for the rapid and accurate prediction of crystal properties. While most existing methods focus on enriching representations of crystal structures, they do not deeply explore the characteristics of crystal graphs and leverage their intrinsic information from a data science perspective. In this work, we propose the potential multiplex crystal graph neural network (PMCGNN) for crystal property prediction. Based on the characteristics of crystal graphs, we reconstruct the crystal graph into a multiplex graph that includes two views: a global crystal graph embodying infinite potentials and a local crystal graph capturing local atomic interactions. We employ graph transformers (GTs) and message passing neural networks (MPNNs) architectures to learn the atomic representations of these two perspectives. Specifically, we augment the GT by incorporating positional encodings and structural encodings from the local crystal graph. This approach promotes interaction between the two perspectives, enabling the model to learn both node positional and graph structural information from different viewpoints through an attention mechanism. As a result, it enhances the model's ability to learn crystal representations. We conduct comprehensive experiments on the JARVIS and the Materials Project data sets for evaluation. Results show that PMCGNN presents superior performance in 9 crystal prediction tasks while maintaining reasonable computational expense.

Achievement of ductile-regime removal in fabricating Gaussian curved microstructure processed by micro ball-end milling on soft-brittle KDP surface

Laser-induced damage points (known as defects) would seriously reduce the service life of large-aperture KDP optics in high-power laser devices. The ball-end milling procedure is recognized as an efficient method for creating a Gaussian mitigation pit (GMP) to restore the optical transmission performance of functional KDP crystals by removing defects. Nevertheless, achieving smooth and flawless Gaussian curved microstructures is a massive challenge for soft-brittle KDP crystals. Herein, a judging criterion of the ductile-regime machining for the GMP is developed by the models of uncut chip thickness (UCT) and critical milling depth. Simultaneously, the obtained judging criterion can be validated by the microstructure fabrication experiments. Besides, considering the spindle vibration, plowing effect, and machined surface texture, the influence of spindle speed (n), feed rate (f), and tool mark interval (d) on the surface formation mechanism of the GMP is analyzed, respectively. It can be discovered that the n of up to 60,000 r/min can lead to severe velocity fluctuation of the motion system, increasing the UCT and causing brittle fractures on the KDP surface. A low f can result in an undesirable plowing phenomenon, and a large number of crystal materials are accumulated in the up-cut process. Once the f reaches 72 mm/min, the tool path would fluctuate significantly, resulting in poor GMP surface texture. When the d exceeds 15 μm, the surface quality of the GMP can no longer meet the engineering requirements of the Ra ≤ 50 nm. Moreover, the optimized processing parameters of the microstructure fabrication are 47,800 r/min in the n, 30 mm/min in the f, and 5 μm in the d. This study can provide crucial guidance for obtaining the ultra-smooth and defect-free GMP processed in the ductile regime, which would resultantly possess significant theoretical importance and practical value in enhancing the optical properties of flawed KDP crystals.

Widely tunable reflection by a hybrid ion-doped positive–negative chiral nematic liquid crystal under an electric field

In this study, a new methodology, in which the cation and chiral agent are doped in positive and negative nematic liquid crystal mixture to form cation-doped positive–negative chiral nematic liquid crystals (PN-CNLCs), is proposed. These PN-CNLCs are capable of achieving a wide wavelength tuning range close to 90 nm under the action of a high-frequency electric field. The dielectric interaction between these two liquid crystals with different dielectric anisotropies in the electric field allows for the effective change of the pitch of the CLCs. We discovered the tilting of the pitch in the PN-CNLCs by a series of well-designed validation experiments. The experimental results prove the symmetrical helix is formed along the alignment direction in PN-CNLCs. Furthermore, the experiments demonstrated that an increase in voltage does not directly affect the pitch, but it increases the tilt angle of the helix axis with respect to the normal of the LC cell. This study offers, to our knowledge, a novel perspective on the tuning performance of CLCs under electric field conditions, by integrating the properties of positive and negative liquid crystals. This finding not only contributes to the understanding of the electric field response mechanism of CLCs but also provides new avenues for the application of CLCs in fields such as wavelength tuning.

Investigations on the growth, spectral, optical, electrical, thermal and nonlinear optical properties of L-valine itaconic acid single crystal

A nonlinear optical single crystal of L-Valine Itaconic Acid (LVIA) was grown at room temperature from an aqueous solution by using the slow evaporation method. The grown crystal was undergone X-ray diffraction investigation, which confirm that the crystal belongs to orthorhombic system with the non-centro symmetric Pbca space group. This single crystal contains several functional groups, according to FTIR spectroscopic analysis there were identified. By analyzing the crystal's UV–visible spectrum, based on its optical transparency this crystal may use for optoelectronic device manufacturing. The emission happens at 553 nm wavelength, according to the photoluminescence spectrum. Thermo gravimetric and differential thermal analytical studies helps us to measure title crystal melting point and thermal stability. At various temperatures, the dielectric property of the crystal was found out. The Kurtz-powder method has been used to study the phenomenon of Second Harmonic Generation (SHG) in the crystal.

The Effect of SiO&lt;sub&gt;2&lt;/sub&gt; Addition to the Hydroxyapatite/Curcumin Composite Properties

Hydroxyapatite/curcumin composites have been studied as a calcium phosphate cement candidate. In this research, the effects of adding SiO2 to the hydroxyapatite/curcumin composite on the characteristics of the cement, such as the crystal and surface properties, as well as the release behavior of curcumin in Ringer's solution media, were studied. The composite preparation with and without SiO2 was carried out using a Na2HPO4 2.5% solution. The results showed that the addition of 25% SiO2 to the hydroxyapatite/curcumin composite did not change the crystal properties of hydroxyapatite but produced a more homogenous distribution of the ingredients. The behavior of the composite in Ringer's solution also changes, which is proven by the change in the crystal growth direction and Ca/P ratio. Adding SiO2 produced a composite with a platter and larger particles, as well as a higher Ca/P ratio on the surface. The presence of SiO2 inhibited the release of curcumin in which the ratio of HA: curcumin changed from 77.7%:22.3% to 69.6%:30.4% after 5 d of immersion in Ringer's solution. Thus, besides increasing calcium phosphate deposition on the cement surface, SiO2 also prevents curcumin from being released from the composite.

Effect of alkyl chains on the structural and optical properties of nH6BiN orthoconic antiferroelectric liquid crystals: Insights from DFT calculations

This research presents a detailed computational study of a homologous series of orthoconic antiferroelectric liquid crystalline compounds, nH6BiN (where n = 1 to 6), employing Density Functional Theory (DFT) with the B3LYP functional and 6-311G(d,p) basis set. We optimized the molecular geometry and used it as an input file for analyzing thermodynamic properties, vibrational spectroscopy, and evaluating non-linear optical (NLO) properties to investigate the impact of terminal chain length on these compounds. The electronic structure analysis, including HOMO-LUMO gap and reactivity parameters, indicated consistent electronic properties across the series. Raman spectroscopy confirmed structural regularity, with characteristic vibrational modes. Notably, non-linear optical properties enhanced with chain length, as evidenced by increasing dipole moments, polarizabilities, and hyperpolarizabilities. The results highlight the influence of terminal chain length on the structural, electronic, and optical properties of the nH6BiN compounds, providing valuable insights for material design. This comprehensive study provides insights into the influence of terminal chain length on the molecular properties of the nH6BiN series, offering a foundation for their potential application in advanced material science.

A novel multifunctional naphthalene triazole columnar liquid crystal: synthesis, self-assembly and application in silicon solar cells

Herein, click reaction was used as a crucial step to effectively synthesize a new multifunctional naphthalene triazole columnar liquid crystal ICm/n. The properties of liquid crystal and gel in ICm/n were investigated using POM, DSC, XRD and SEM. ICm/n can self-assemble into square columnar liquid crystals in their pure state and form organogels in N,N-dimethylformamide (DMF). In addition, ICm/n can be used as a Fe3+ chemosensor. Interestingly, the addition of lithium salts has a significant impact on the self-assembly, molecular dynamics and ionic conductivity of the compounds, thus potentially providing nanostructured LC electrolytes with continuous substrate ionic conductivity. Additionally, the use of ICm/n as a dopant in the poly (3,4-ethylenedioxythiophene): polystyrene (PEDOT: PSS) hole injection layer greatly enhanced the photoelectric conversion efficiency (PCE) of Si/PEDOT: PSS heterojunction solar cells, boosting it from 2.08% to 8.10%. The current work offers a novel method for creating liquid crystal (LC) materials with several uses for naphthalene triazoles.