Enhancement Of Electrical Conductivity Research Articles

Effect of hybrid filler comprising cryptocrystalline graphite and multi‐wall carbon nanotubes on the mechanical and conductive properties of styrene butadiene rubber

AbstractStyrene butadiene rubber (SBR) composites reinforced by cryptocrystalline graphite (CG) and multi‐wall carbon nanotubes (MWCNTs) were prepared. The SBR composite with 50 phr CG content displays superior mechanical reinforcement achieving 20.7 MPa in tensile strength. However, the electrical conductivity enhancement is modest. After incorporating MWCNTs as a secondary filler, the electrical conductivity significantly improved. The results show that the electrical conductivity of the SBR composite reinforced with 10 phr of CG and an additional 5 phr of MWCNTs surpasses that achieved by using 50 phr of CG solely. This enhancement can be attributed to the inherent excellent electric conductivity and high aspect ratio of MWCNTs, with their presence also preventing the re‐agglomeration of CG. Furthermore, within 10–40 phr content of CG, the mechanical reinforcement of CG‐SBR composites is enhanced with the addition of MWCNTs, whereas a minor decline in tensile strength is noted when the concentration of CG above 40 phr. Overall, the SBR composite reinforced with a synergistic combination of CG and MWCNTs is achieved, demonstrating both exceptional mechanical and conductive properties.Highlights Styrene butadiene rubber (SBR) composites with different cryptocrystalline graphite (CG) phr and additional multi‐wall carbon nanotubes (MWCNTs) were characterized. CG‐SBR displays good mechanical property but limited electrical conductivity. Proper ratio of CG/MWCNTs significantly enhances various properties. MWCNTs act as a “bridge” structure connecting isolated CG filler in SBR matrix. MWCNTs network effectively prevents the re‐agglomeration of CG nanosheets.

Elucidating the enduring transformations in cellulose-based carbon nanofibers through prolonged isothermal treatment

This study investigates the conversion of highly acetylated sugarcane bagasse into high-modulus carbon nanofibers (CnNFs) with exceptional electrical conductivity. By electrospinning the bagasse into nanofibers with diameters ranging from 80 nm to 800 nm, a cost-effective CnNFs precursor is obtained. The study reveals the transformation of the cellulose crystalline structure into a stable antiparallel chain arrangement of cellulose II following prolonged isothermal treatment, leading to a remarkable 50 % increase in CnNFs recovery with carbon contents ranging from 80 % to 90 %. This surpasses the performance of any other reported biomass precursors. Furthermore, graphitization-induced shrinkage of CnNFs diameter results in significant growth of specific surface area and pore volume in the resulting samples. This, along with a highly ordered nanostructure and high crystallinity degree, contributes to an impressive tensile modulus of 9.592 GPa, surpassing that of most petroleum-based CnNFs documented in the literature. Additionally, the prolonged isothermal treatment influences the d002 value (measured at 0.414 nm) and CnNFs degree of crystallinity, leading to an enhancement in electrical conductivity. However, the study observes no size effect advantages on mechanical properties and electrical conductivity, possibly attributed to the potential presence of point defects in the ultrathin CnNFs. Overall, this research opens a promising and cost-effective pathway for converting sugarcane biomasses into high-modulus carbon nanofibers with outstanding electrical conductivity. These findings hold significant implications for the development of sustainable and high-performance materials for various applications, including electronics, energy storage, and composite reinforcement.

Bifunctional polyoxometalate clusters-modified single-walled carbon nanotubes for high-energy–density micro-supercapacitors

The rapid advancement of wearable electronics has pushed the urgent demand for flexible power sources with high energy density and fast integrations. Herein, we created high-energy–density micro-supercapacitors (MSCs) based on phosphomolybdic acid (PMo12) clusters anchored single-walled carbon nanotubes (SWCNTs) via the electrostatic assembly. The SWCNT microelectrodes for MSCs were directly fabricated by an aerosol process without any solvent-based treatment. The PMo12 clusters were found to not only increase the electrical conductivity of SWCNT thin-film electrodes, but also offer significant pseudo-capacitance of MSCs. The MSCs based on PMo12-modified SWCNTs demonstrated an areal capacitance of 10.2 mF cm−2 when scanned at 5 mV s−1, coupled with a notable energy density of 0.71 μWh cm−2 at a power density of 7 μW cm−2, being much higher than the one without PMo12 modification. The density functional theory simulation further reveals the enhancement of electrical conductivity and areal capacitance induced by PMo12 modifications. Moreover, our strategy is highly scalable for integrations via series or parallel connections, which could deliver higher voltage output or areal capacitance. This work demonstrates great potential for high-performance MSCs toward wearable electronics applications.

Inorganic hole transport layer for lead free bismuth halide perovskite for photovoltaic device

The finest Hole Transport Layer (HTL) with extraordinary optical and electrical properties are significantly influenced the Power Conversion Efficiency (PCE) of the photovoltaic device. Inorganic hole transport materials exhibit better performance than organic hole transport materials. Herein, we demonstrated that optoelectronic properties of inorganic materials of NiO doped with Cu as Hole Transport Layer (HTL) for Lead free Bismuth halide perovskite solar cell. Solution process method of sol – gel was used to synthesize p-type NiO doped with Cu and yield nano particles of high quality. Cu + doped into Ni2+ sites has improved the crystallization of nanoparticles, carrier mobility and carrier electric properties. Results of the study revealed that the Enhancement of electrical conductivity of about 2 % is obtained for NiO doped with Cu which is ∼1.287 × 10−02 compared to the pristine NiO which is ∼2.655 × 10−03.

Multilayered W–Cu composites with enhanced strength, electrical conductivity and wear resistance

W–Cu composites have been widely applied in numerous critical applications due to their excellent comprehensive properties. However, the mechanical properties and physical properties of W–Cu composites can hardly be enhanced simultaneously. In this paper, multilayered W–Cu composites with various copper contents were fabricated by the electric field assisted fast hot-pressing technology. The prepared multilayered W–Cu composites demonstrate simultaneous enhancement in compressive yield strength, electrical conductivity, and wear resistance compared to those of the commercial counterparts. The improved strength can be attributed to both the enhanced stress partitioning and the exceptional strength of the tungsten layer. The combined lower friction coefficient and high strength of the composites contribute to the reduced wear rate. Moreover, the in-situ compression test reveals that the plastic strain of the multilayered W–Cu composites is primarily governed by the nucleation of kinking band, which differs it from the nanolaminated composites where plastic strain is also contributed by the propagation of kinking band. This work reveals the advantages of the multilayered structure and provides new insight for the structural design of high-performance W–Cu composites.

Multi-walled carbon nanotubes modified corn straw biochar as high-performance anode in microbial fuel cells

In this study, the feasibility of multi-walled carbon nanotubes in modifying corn straw biochar electrode and the subsequent enhancement in electrical conductivity of the modified electrode and reactor performance were investigated in this study. The Layer-by-Layer self-assembly method was used as the modification method. The electrochemical activity, power output capacity and pollutant removal performance of the Microbial fuel cell with modified corn straw biochar anode. The characterization techniques included scanning electron microscope, electrochemical impedance spectroscopy, Tafel analysis and polarization curve. The successful adhesion of multi-walled carbon nanotubes onto the surface of corn straw biochar was revealed by scanning electron microscope analysis. The microbial fuel cell with multi-walled carbon nanotubes modified corn straw biochar anode achieved the lowest solution resistance of 9.86 Ω and charge transfer resistance of 3.56 Ω. Compared with the MFC with unmodified electrode, power density (2.68 W m−2) and coulombic efficiency (70.52 %) were demonstrated to increase by 58.6 % and 24.6 % in the MFC with modified electrode, respectively.

Preparation and application of chromatographic stationary phase based on two-dimensional materials

The stationary phase is the heart of chromatographic separation technology and a critical contributor to the overall separation performance of a chromatographic separation technique. However, traditional silicon-based materials designed for this purpose usually feature complex preparation processes, suboptimal permeability, pronounced mass-transfer resistance, and limited pH-range compatibility. These limitations have spurred ongoing research efforts aimed at developing new chromatographic stationary phases characterized by higher separation efficiency, adaptable selectivity, and a broader scope of applicability. In this context, the scientific community has made significant strides toward the development of new-generation materials suitable for use as chromatographic stationary phases. These materials include carbon-based nanomaterial arrays, carbon quantum dots, and two-dimensional (2D) materials. 2D-materials are characterized by nanometer-scale thicknesses, extensive specific surface areas, distinctive layered structures, and outstanding mechanical properties under standard conditions. Thus, these materials demonstrate excellent utility in various applications, such as electrical and thermal conductivity enhancements, gas storage and separation solutions, membrane separation technologies, and catalysis. Graphene, which is arguably the most popular 2D-material used for chromatographic separation, consists of a 2D-lattice of carbon atoms arranged in a single layer, with a large specific surface area and efficient adsorption properties. Its widespread adoption in research and various industries is a testament to its versatility and effectiveness. In addition to graphene, the scientific community has developed various 2D-materials that mirror the layered structures of graphene, such as boron nitride, transition-metal sulfides, and 2D porous organic frameworks, all of which offer unique advantages. 2D porous organic frameworks, in particular, have received attention because of their nanosheet morphology, one-dimensional pores, and special interlayer forces; thus, these frameworks are considered promising candidate chromatographic stationary phase materials. Such recognition is especially true for 2D-metal organic frameworks (MOFs) and 2D-covalent organic frameworks (COFs), which exhibit low densities, high porosities, and substantial specific surface areas. The modifiability of these materials, in terms of pore size, shape, functional groups, and layer-stacking arrangements allows for excellent separation selectivity, highlighting their promising potential in chromatographic separation. Compared with their three-dimensional counterparts, 2D-MOFs feature a simple pore structure that offers reduced mass-transfer resistance and enhanced column efficiency. These attributes highlight the advantages of 2D-MOF nanosheets as chromatographic stationary phases. Similarly, 2D-COFs, given their high specific surface area and porosity, not only exhibit great thermal stability and chemical tolerance but also support a wide selection of solvents and operational conditions. Therefore, their role in the preparation of chromatographic stationary phases is considered highly promising. This review discusses the latest research developments in 2D porous organic framework materials in the context of gas- and liquid-chromatographic stationary phases. It introduces the synthesis methods for these novel materials, elucidates their retention mechanisms, and describes the applications of other 2D-materials, such as graphene, its derivatives, graphitic carbon nitride, and boron nitride, in chromatography. This review aims to shed light on the promising development prospects and future directions of 2D-materials in the field of chromatographic separation, offering valuable insights into the rational design and application of new 2D-materials in chromatography.

Cubic autocatalysis implementation in blood for non-Newtonian tetra hybrid nanofluid model through bounded artery

Abstract Tetra hybrid nanofluids are significant due to their unique properties like thermal and electrical conductivity enhancement, increased heat transfer, and improved fluid flow characteristics. This attempt proposes a tetra hybrid cross nanofluid model with the implementation of cubic autocatalysis in the context of blood flow passing through a stenosis artery. The model includes the effects of nanofluid, magnetic field, thermal radiation, and the cubic autocatalysis mechanism. This research investigates the innovative application of cubic autocatalysis within the context of blood flow through a tetra hybrid cross nanofluid model, specifically designed to simulate conditions within a stenosis horizontal artery. The equations governing the fluid flow are solved using the bvp5c method, and the numerical solutions are obtained for various parameter values. Specifically, the cubic autocatalysis mechanism profoundly impacts the velocity and concentration profiles of the blood flow. The proposed model and the obtained results provide new insights into the physics of blood flow passing through stenosis arteries. They may have important implications for the diagnosis and treatment of cardiovascular diseases. This article has a unique combination of tetra hybrid cross nanofluid model, cubic autocatalysis, and blood flow passing through the stenosis artery. These facts are not typically studied together in the context of blood flow.

Cu-doped NiO thin film's structural, optical, and electrical properties and its negative absorption behaviour in the Infra-Red region

NiO undoped and Cu-doped thin films on FTO-coated glass (fluorine-doped tin oxide) are prepared by employing the sol-gel spin coating method. The Cu-doping effect was observed in all the characterized reports such as absorption, transmittance, field emission scanning electron microscope (FESEM), Grazing Incidence X-ray Diffraction (GIXRD), photoluminescence (PL), Raman spectra, current-voltage measurement (IV), and X-ray photoelectron spectroscopy (XPS). Enhancement in electrical conductivity due to Cu doping and IR illumination has been found. Band gap can also be tuned by varying doping concentrations. One new phenomenon called negative absorption (NA) has been found while investigating the optical properties in the infrared (IR) region for both undoped and Cu-doped NiO on the FTO substrate, which opens a new door for advanced research. The multifarious properties of NiO thin films offer various applications in many different fields.

PERFORMANCE ENHANCEMENT OF BRASS EDM ELECTRODES WITH CRYOGENIC TREATMENT WHILE MACHINING THE COLD WORK STEEL AISI D2

This study investigates the performance of deep cryogenically treated brass (CuZn25Al5) electrodes in the die-sink EDM process. Two different cryogenic treatment durations, 6 h and 12 h, were applied to 8 mm diameter electrodes, and their effects were compared to untreated electrodes. The machining tests were conducted under moderate and aggressive conditions. In the machining tests, the 6-h cryo-treated electrode exhibited a 16.8% increase in material removal rate (MRR) under moderate conditions and a 19.7% increase under aggressive conditions compared to the reference electrode. The 12-h cryo-treated electrode showed similar MRR values to the reference electrode but improved tool wear resistance by 9.4% under moderate conditions. The kerf angle was minimized, indicating better hole verticality, in the 6-h cryo-treated electrode group. The improvement in machining performance was attributed to the enhancement in electrical conductivity of the electrodes, which increased by 28% for the 6-h cryo-treated electrode and 20% for the 12-h cryo-treated electrode. X-ray diffraction (XRD) analysis revealed shifts in peak positions and possible phase transformations due to cryogenic treatment. Surface roughness measurements showed improved surface conditions in the cryo-treated electrodes under aggressive conditions. The results indicate that cryogenic treatment enhances MRR, reduces tool wear, and improves surface quality in die-sink EDM. These improvements are attributed to increased electrical conductivity and changes in the internal structure of the brass electrode.

Surfactant assisted tuning of electrical conductivity, electromagnetic interference shielding effectiveness, wetting properties of poly(lactic acid)-expanded graphite-magnetite nanocube hybrid bio-nanocomposites

The study aimed at demonstrating polyvinylpyrrolidone (PVP) amount is critical for tuning electrical conductivity and electromagnetic interference shielding effectiveness (EMI SE) of poly(lactic acid)-expanded graphite (ExGr)-magnetite (Fe3O4) nanocube hybrid nanocomposites. An optimum loading of PVP (1 wt.%) was found to disperse the nanofillers resulting in enhanced electrical conductivity and EMI SE in the X-band dominated by the absorption mechanism. The electrical conductivity enhancement in hybrid nanocomposites was not only attributed to the network formation between fillers but also to the thickness of the coated surfactant layer. The inter-junction capacitance and real part of relative permittivity of the hybrid nanocomposites were also enhanced at 1 wt.% PVP addition in comparison to 0 wt.% and 2 wt.% surfactant loading. The water contact angle was found to depend on the surface roughness of the film, which varied with both PVP and ExGr loadings. These PLA-based hybrid nanocomposites can be used as microwave-absorbing material.

Enhancement of thermoelectric performance of thienoisoindigo based D‐A conjugated polymers through the incorporation of 3,4‐ethylenedioxythiophene as donor unit

AbstractWith the good planarity of conjugated backbone and high charge carrier mobilities, thienoisoindigo (TIIG)‐based polymers show great potential in organic electronic devices. In this work, two TIIG‐based D‐A conjugated polymers (PTIIG‐3T and PTIIG‐2T‐EDOT) were designed and synthesized, which exhibit high lying highest occupied molecular orbital (HOMO) energy level and can be facilely doped by FeCl3. Compared with PTIIG‐3T, one thiophene unit in the donor building block is replaced by 3,4‐ethylenedioxythiophene (EDOT) in PTIIG‐2T‐EDOT, and PTIIG‐2T‐EDOT shows a higher HOMO level with slightly higher coplanarity than PTIIG‐3T, which induce an enhancement in electrical conductivity after oxidation doping. After proper doping, doped PTIIG‐2T‐EDOT film achieved a higher TE power factor of 17.9 μW m−1 K−2 than that of PTIIG‐3T due to its higher conductivity. The results indicate that TIIG unit is a promising building block for future high‐performance conjugated polymers for thermoelectric applications, and incorporation of the EDOT unit into D‐A conjugated polymers could be an effective way to develop high performance thermoelectric polymers.

Metal oxide-based nanocomposites as advanced electrode materials for enhancing electrochemical performance of Supercapacitors: A comprehensive review

In recent years, the escalating use of nonrenewable fossil fuels has emerged as a significant threat to global sustainability, prompting the need for renewable, cost-effective, and eco-friendly energy storage solutions. Supercapacitors (SCs) are notable for their high power density (PD), cycle stability, and swift charge/discharge rates, although they fall short in energy density (ED) compared to traditional batteries. The performance of SCs is greatly influenced by the electrode materials used, highlighting the importance of material innovation in tackling the challenges posed by increasing fossil fuel consumption. Transition metal oxides (TMOs), known for their redox activity in energy storage, have been thoroughly investigated for their exceptional specific capacitance, which ranges from 100 to 2000F g−1, surpassing that of electrical double-layer capacitors (EDLCs). TMOs such as ruthenium oxide (RuO2), manganese oxide (MnO2), nickel oxide (NiO), cobalt oxide (Co3O4), tin oxide (SnO2), zinc oxide (ZnO), tungsten oxide (WO3), and vanadium pentoxide (V2O5) are widely researched for their high theoretical capacitance, affordability, and longevity. This review emphasizes the groundbreaking potential of metal oxide nanocomposites (NCs) formed by combining them with graphene, carbon nanotubes (CNTs), and polymers, leading to synergistic enhancements in electrical conductivity, surface area, and charge storage capacity. This thorough review not only presents an in-depth analysis of current research but also sheds light on potential future developments, contributing to the ongoing progress in the field of advanced electrode materials for energy storage.

Spin coated ultrathin PEDOT:PSS/SWCNT film with high electronic conductivity

Conductive Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) has been extensively used as non-metallic electrodes. However, the relatively low electrical conductivity of pristine PEDOT:PSS film restricts its further application. Although doping high content conductive filler or increasing the film thickness are effective for enhancing the electrical property, the transparency is sacrificed, which limits the application of PEDOT:PSS films. In this study, preparing PEDOT:PSS composite film with highly conductive and transparent property was the primary purpose. To achieve this goal, single-walled carbon nanotubes (SWCNTs) and dimethyl sulfoxide (DMSO) was chosen to composite with PEDOT:PSS. The spin-coated SWCNT/PEDOT:PSS composite film exhibited excellent electrical conductivity and transparency. The electrical conductivity of composite film with desired transmittance property (78%) reached the highest value (1060.96 S cm−1) at the SWCNTs content was 6 wt%. Under the modification process applied in this work, the non-conductive PSS was partially removed by incorporated DMSO and SWCNTs. Then, the molecular chains of PEDOT stretched and adsorbed onto the surface of SWCNTs, forming a highly efficient three-dimensional conductive structure, which contributed to the enhancement of electrical conductivity and transparency. Additionally, the spin-coating process allowed for the reduction of film thickness, ensuring better transparency. This research contributed to expanding the further applications of PEDOT:PSS films in high-performance transparent film electrodes.

Chemically functionalized AlN quantum dots for effective sensing and removal of methanol, ethanol, and formaldehyde: A first principle study

In this study, we delve into the structural and electronic intricacies of 2D aluminum nitride quantum dots (AlN-QDs) and their derivatives. Through detailed analysis, we uncover notable variations in bond lengths upon passivation with elements such as fluorine (F) and hydroxyl (OH) groups, with the latter exhibiting a particularly intriguing stability profile with a binding energy of 5.171 eV. Our investigation reveals a substantial energy gap of ∼5 eV in AlN-QDs, indicating enhanced electron confinement and optimal conditions for semiconductor applications. Furthermore, we elucidate the electron donation properties of nitrogen atoms and electron acceptance tendencies of aluminum atoms within AlN-QDs, shedding light on their unique electronic structure. Quantum stability assessments unveil charge distribution asymmetries and variations in electronegativity, contributing to a deeper understanding of AlN-QDs' robustness. We also demonstrate a significant enhancement in electrical conductivity, notably with AlN-QDs-surf-2CO exhibiting remarkable performance. Additionally, our study showcases AlN-QDs-OH's exceptional adsorption capabilities, evidenced by significantly higher adsorption energies for small organic compounds, highlighting their potential as highly effective sensors. Optical investigations further reinforce these findings, revealing distinct shifts in absorption spectra upon adsorption, which underscore the substantial impact of adsorbates on AlN-QDs' optical properties

Selective Cu electroplating enabled by surface patterning and enhanced conductivity of carbon fiber reinforced polymers upon air plasma etching

We demonstrate a sustainable post-processing of carbon fiber reinforced epoxy polymer (CFRP) composites by air plasma etching that permits regular electroconductive surface patterning through direct Cu galvanic metallization, in contrast to the untreated composite. Our study reveals a significant property dependence of the composite with respect to the position to the fiber/matrix composite surface and treatment. The enhancement in electrical conductivity was not compromised by the lower structural integrity of the composite, as the embedded carbon fibers remained unaffected by the air plasma etching process. The metallized Cu domains on the composite exhibit good hardness and excellent solderability potential. Thus, the electroconductive surface patterning of the composite, preceding galvanic metallization, facilitates the selective deposition of Cu layer domains. This step by step process, relying on the creation of selective electroconductive areas on the composite by plasma etching, enables galvanic metallization. Consequently, it enhances the potential for multifunctional composite applications. The feasibility of galvanic metallization brings new perspectives in selective metallization of composites by allowing the tailoring of the metal layer thickness, microstructure and selection of the metal.

Simultaneous Enhancement of Electrical Conductivity and Porosity of a Metal–Organic Framework Toward Thermoelectric Applications

AbstractMetal–organic frameworks (MOFs) exhibit large surface areas and low thermal conductivity, making them promising for thermoelectric generation. However, their limited electrical conductivity poses a significant hurdle to be practically useful. Traditionally, enhancing the electrical conductivity of MOFs typically comes at the cost of reducing surface area, thereby increasing thermal conductivity. This study introduces an approach to simultaneously boost the electrical conductivity and porosity of a MOF‐based material while maintaining remarkably low thermal conductivity. The electrically conductive poly(3,4‐ethylenedioxythiophene)‐poly(styrenesulfonate) (PEDOT:PSS) is deployed to nucleate the growth of Cu3(BTC)2 (or simply CuBTC, where BTC = benzene‐1,3,5‐tricarboxylic acid), resulting in the synthesis of composites labeled CPP‐y (where y denotes wt% PEDOT:PSS). Predictably, the CPP‐y composites are more electrically conductive than pure CuBTC, achieving an electrical conductivity exceeding 1.40 S cm−1 at room temperature. Furthermore, the CPP‐y composites exhibit consistently high Brunauer–Emmett–Teller (BET) surface areas of ≈1600 m2 g−1, comparable to pristine CuBTC, while maintaining thermal conductivities below 0.04 W m−1 K−1 at room temperature. With a high Seebeck coefficient in the range 180–373 µV K−1, CPP‐15 and CPP‐23 demonstrate a figure‐of‐merit (zT) of 0.25 and 0.11, respectively, at 285 K, marking a substantial achievement for MOF‐based materials.

Metavalently bonded tellurides: the essence of improved thermoelectric performance in elemental Te

Elemental Te is important for semiconductor applications including thermoelectric energy conversion. Introducing dopants such as As, Sb, and Bi has been proven critical for improving its thermoelectric performance. However, the remarkably low solubility of these elements in Te raises questions about the mechanism with which these dopants can improve the thermoelectric properties. Indeed, these dopants overwhelmingly form precipitates rather than dissolve in the Te lattice. To distinguish the role of doping and precipitation on the properties, we have developed a correlative method to locally determine the structure-property relationship for an individual matrix or precipitate. We reveal that the conspicuous enhancement of electrical conductivity and power factor of bulk Te stems from the dopant-induced metavalently bonded telluride precipitates. These precipitates form electrically beneficial interfaces with the Te matrix. A quantum-mechanical-derived map uncovers more candidates for advancing Te thermoelectrics. This unconventional doping scenario adds another recipe to the design options for thermoelectrics and opens interesting pathways for microstructure design.

Chemical modification and doping of poly(p-phenylenes): A theoretical study.

Conjugated polymers (CPs) have been recognized as promising materials for the manufacture of electronic devices. However, further studies are still needed to enhance the electrical conductivity of these type of organic materials. The two main strategies for achieving this improvement are the doping process and chemical modification of the polymer chain. Therefore, in this article, we conduct a theoretical investigation, employing DFT calculations to evaluate the structural, energetic, and electronic properties of pristine and push-pull-derived poly(p-phenylene) oligomers (PPPs), as well as the analysis at the molecular level of the polymer doping process. As a primary conclusion, we determined that the PPP oligomer substituted with the push-pull group 4-EtN/CNPhNO2 exhibited the smallest HOMO-LUMO gap (Eg) among the studied oligomers. Moreover, we observed that the doping process, whether through electron removal or the introduction of the dopant anion ClO4-, led to a substantial reduction in the Eg of the PPP, indicating an enhancement in the polymer's electrical conductivity. DFT calculations were conducted using the PBE0 functional along with the Pople's split valence 6-31G(d,p) basis set, which includes polarization functions on all atoms (B97D/6-31G(d,p)).

Enhancing thermoelectric behavior of Bismuth Selenide crystal via substitution of Sulfur and Tellurium

Sulfur and Tellurium substituted Bismuth Selenide (Bi2Se3-x-ySxTey, x = y = 0, 0.1, 0.15, 0.2) quaternary alloy crystals were synthesized by using vertical Bridgman technique. Energy dispersive analysis of X-rays confirmed elemental composition and purity of the grown crystals. Field emission scanning electron microscopy showed that the growth of crystals has occurred by layer growth mechanism. Rhombohedral crystal structure is validated through analysis of powder X-ray diffraction pattern. Thermoelectric parameters such as electrical conductivity, Seebeck coefficient and thermal conductivity were calculated from 303 K to 773 K and from that power factor as well as figure of merit have been determined for all grown crystals. Electrical conductivity significantly increased due to Sulfur and Tellurium incorporation and maximum value obtained is 147.72 S/cm at 503 K for Bi2Se2.6S0.2Te0.2. Seebeck coefficient and thermal conductivity showed decrement with incorporation of Sulfur and Tellurium. Reduction in thermal conductivity and enhancement in electrical conductivity resulted in the improvement of figure of merit. Sulfur and Tellurium substitution showed considerable improvement in ZT from 0.31 (533 K) for pristine Bi2Se3 to 1.28 (523 K) for Bi2Se2.6S0.2Te0.2.