Search Results (426)

The functional integration of chiral liquid crystals and π-conjugated compounds has great potential for creating novel exotic materials. A series of chiral donor–acceptor (D–A)-type fluorenone derivatives was synthesized to investigate the influence of molecular structure upon their liquid-crystalline phase-transition behavior, ferroelectricity, photophysical properties, and photoconductive properties. Polarizing optical microscopy (POM), differential scanning calorimetry (DSC), and X-ray diffraction (XRD) analyses revealed that several D–A-type fluorenone derivatives exhibited liquid crystal (LC) phases. These chiral LC fluorenone derivatives exhibited polarization hysteresis in the chiral smectic C (SmC*) phase. Among the four fluorenone-based ferroelectric liquid crystals (FLCs), (R,R)-2a exhibited the largest spontaneous polarization (over 3.0 × 10² nC cm⁻²). The formation of intramolecular charge-transfer (ICT) states in each compound was evidenced by the UV–vis absorption spectroscopy. Ambipolar carrier transport in the SmC* phases of the fluorenone-based FLCs was elucidated by the time-of-flight (TOF) method. The mobilities of holes and electrons in the SmC* phases were on the order of 10⁻⁵ cm² V⁻¹ s⁻¹, which is on par with the carrier mobilities of low-ordered smectic phases in conventional LC semiconductors. Full article

In this work the authors analyze a CdS/SnSe solar cell using a SnTe as a hole transport layer. We analyzed the impact of the recombination mechanisms namely radiative, and Shockley–Read–Hall in the bulk and at the interfaces using SCAPS-1D software and the impact of SnSe and CdS layer thickness. Additionally, the effect of concentration of acceptors and bulk defects in SnTe and SnSe on the performance were studied. The conditions that optimize device performance are presented. The results of the present study suggest that using a SnTe hole transport layer can result in an efficiency promotion from 0.7% to 24.48%. Full article

Cu₂O solar cells are regarded as a promising emerging inorganic photovoltaic technology due to their power conversion efficiency (PCE) potential and material sustainability. While previous studies primarily focused on the band offset between n-type buffer layers and Cu₂O optical absorption, this work systematically investigated an ETL/buffer/p-Cu₂O/HTL heterojunction structure using SCAPS-1D simulations. Key design parameters, including bandgap (Eg) and electron affinity (χ) matching across layers, were optimized to minimize carrier transport barriers. Furthermore, the doping concentration and thickness of each functional layer (ETL: transparent conductive oxide; HTL: hole transport layer) were tailored to balance electron conductivity, parasitic absorption, and Auger recombination. Through this approach, a maximum PCE of 14.12% was achieved (V_oc = 1.51V, J_sc = 10.52 mA/cm², FF = 88.9%). The study also identified candidate materials for ETL (e.g., GaN, ZnO:Mg) and HTL (e.g., ZnTe, NiO_x), along with optimal thicknesses and doping ranges for the Cu₂O absorber. These findings provide critical guidance for advancing high-performance Cu₂O solar cells. Full article

This study provides a comprehensive investigation into the growth behavior of boron nitride (BN) buffer layers on Silicon carbide (SiC) substrates and their influence on interfacial band alignment. BN layers were deposited on semi-insulating SiC by RF magnetron sputtering with deposition times of 2.5, 5, and 7.5 min (these deposition times are specific experimental parameters to adjust the thickness of the amorphous BN layer, not intrinsic material properties of BN). Atomic force microscopy revealed that the surface roughness of the BN layers initially decreased and then increased with thickness, indicating an evolution from nucleation to continuous film formation, followed by surface coarsening. Transmission electron microscopy confirmed the BN thicknesses of approximately 3.25, 4.91, and 7.57 nm, showing that the layers gradually became uniform and compact, thereby improving the structural integrity of the BN/SiC interface. Band alignment was analyzed using the Kraut method, yielding a valence band offset of ~0.36 eV and a conduction band offset of ~2.34 eV for the BN/SiC heterojunction. This alignment indicates that the BN buffer layer introduces a pronounced electron barrier, effectively suppressing leakage, while the relatively small VBO facilitates hole transport across the interface. These findings demonstrate that the BN buffer layer enhances interfacial bonding, reduces defect states, and enables band structure engineering, offering a promising strategy for improving the performance of wide-bandgap semiconductor devices. Full article

Bilayer transition metal dichalcogenides (TMDs) are promising materials for next-generation field-effect transistors (FETs) due to their atomically thin structure and favorable transport properties. In this study, we employ density functional theory (DFT) to compute the electronic band structures and phonon dispersions of bilayer WS₂, WSe₂, and MoS₂, and the electron-phonon scattering rates using the EPW (electron-phonon Wannier) method. Carrier transport is then investigated within a semiclassical full-band Monte Carlo framework, explicitly including intrinsic electron-phonon scattering, dielectric screening, scattering with hybrid plasmon–phonon interface excitations (IPPs), and scattering with ionized impurities. Freestanding bilayers exhibit the highest mobilities, with hole mobilities reaching 2300 cm²/V·s in WS₂ and 1300 cm²/V·s in WSe₂. Using hBN as the top gate dielectric preserves or slightly enhances mobility, whereas HfO₂ significantly reduces transport due to stronger IPP and remote phonon scattering. Device-level simulations of double-gate FETs indicate that series resistance strongly limits performance, with optimized WSe₂ pFETs achieving ON currents of 820 A/m, and a 10% enhancement when hBN replaces HfO₂. These results show the direct impact of first-principles electronic structure and scattering physics on device-level transport, underscoring the importance of material properties and the dielectric environment in bilayer TMDs. Full article

This study presents a computational investigation into the design of triphenylamine-based donor chromophores incorporating 2-(1,1-dicyanomethylene)rhodanine as the acceptor unit. Three molecular architectures (System-1 to System-3) were developed by introducing distinct thiophene-derived $\pi$-bridges to modulate their electronic and optical characteristics for potential application in bulk heterojunction organic solar cells (OSCs). Geometrical optimizations were performed at the B3LYP/6-31+G(d,p) level, while excited-state and absorption properties were evaluated using TD-DFT with the CAM-B3LYP functional. Frontier orbital analysis revealed efficient charge transfer from donor to acceptor moieties, with System-3 showing the narrowest HOMO–LUMO gap (1.96 eV) and the lowest excitation energy (2.968 eV). Charge transport properties, estimated from reorganization energies, indicated that System-2 exhibited the most favorable balance for ambipolar transport, featuring the lowest electron reorganization energy (0.317 eV) and competitive hole mobility. Photovoltaic parameters calculated with PC₆₁BM as acceptor predicted superior $V_{oc}$, $J_{sc}$, and fill factor values for System-2, resulting in the highest theoretical power conversion efficiency (10.95%). These findings suggest that $\pi$-bridge engineering in triphenylamine-based systems can significantly enhance optoelectronic performance, offering promising donor materials for next-generation OSC devices. Full article

Perovskite solar cells (PSCs) have emerged as promising photovoltaic technologies owing to their high power conversion efficiency (PCE) and material versatility. Conventional optimization of PSC architectures largely depends on iterative experimental approaches, which are often labor-intensive and time-consuming. In this study, a data-driven modeling strategy is introduced to accelerate the design of efficient and mechanically robust PSCs. Seven supervised regression models were evaluated for predicting key photovoltaic parameters, including PCE, short-circuit current density (Jsc), open-circuit voltage (Voc), and fill factor (FF). Among these, a stacking ensemble framework exhibited superior predictive accuracy, achieving an R² of 0.8577 and a root mean square error of 2.084 for PCE prediction. Model interpretability was ensured through Shapley Additive exPlanations(SHAP) analysis, which identified precursor solvent composition, A-site cation ratio, and hole-transport-layer additives as the most influential parameters. Guided by these insights, ten device configurations were fabricated, achieving a maximum PCE of 24.9%, in close agreement with model forecasts. Furthermore, multiscale mechanical assessments, including bending, compression, impact resistance, peeling adhesion, and nanoindentation tests, were conducted to evaluate structural reliability. The optimized device demonstrated enhanced interfacial stability and fracture resistance, validating the proposed predictive–experimental framework. This work establishes a comprehensive approach for performance-oriented and reliability-driven PSC design, providing a foundation for scalable and durable photovoltaic technologies. Full article

Internal erosion is a significant issue caused by water flow within soils, resulting in structural collapse of hydraulic structures, particularly in coarse soils located near rivers. These soils typically exhibit granulometric instability due to low clay content, resulting in poor hydraulic and mechanical properties. To mitigate this problem, cement treatment is applied as an alternative to soil removal, reducing transportation and storage costs. The hole erosion test (HET) and Crumbs tests, shearing behaviour through consolidated undrained (CU) triaxial, and microstructure analyses regarding scanning electron microscopy (SEM), mercury intrusion porosimeter (MIP) and thermogravimetric analysis (TGA) were conducted for untreated and treated coarse soil specimens with varying cement contents (1%, 2%, and 3%) and curing durations (1, 7, and 28 days). The findings indicate a reduction in the loss of eroded particles and overall stability of treated soils, along with an improvement in mechanical properties. SEM observations reveal the development of hydration gel after treatment, which enhances cohesion within the soil matrix, corroborated by TGA analyses. MIP reveals the formation of a new class of pores, accompanied by a reduction in dry density. This study demonstrates that low cement addition can transform locally unsuitable soils into durable construction materials, reducing environmental impact and supporting sustainable development. Full article

Lead-free perovskite solar cells (PSCs) provide a viable alternative to lead-based versions, thereby reducing significant environmental issues related to toxicity. MASnIBr₂ has emerged as a very attractive lead-free perovskite material due to its environmentally friendly characteristics and advantageous optoelectronic capabilities. However, more tuning is required to achieve superior conversion efficiencies (PCEs). This study uses SCAPS-1D simulations to systematically develop and optimize the electron and hole transport layers (ETLs/HTLs) in MASnIBr₂-based perovskite solar cells (PSCs). Iterative simulations are used to carefully examine and optimize critical parameters, including electron affinity, energy bandgap, layer thickness, and doping density. Additionally, the thickness of the MASnIBr₂ absorber layer is optimized to enhance charge extraction and light absorption. Our findings showed a maximum power conversion efficiency of 20.42%, an open-circuit voltage of 1.38 V, a short-circuit current density of 17.91 mA/cm², and a fill factor of 82.75%. This study establishes a basis for future progress in sustainable photovoltaics and offers essential insights into the design of efficient lead-free perovskite solar cells. Full article

Transition-metal oxides (TMOs) possess pronounced optoelectronic properties and are widely exploited in photovoltaics and photocatalysis. Here, we introduce a hot wire oxidation sublimation deposition (HWOSD) that directly converts elemental Mo and W into amorphous MoO_x and WO_x films on various substrates. Scanning electron microscopy and atomic force microscopy reveal uniform thickness and conformal coverage over textured and planar surfaces. X-ray photoelectron spectroscopy indicates high oxygen contents with stoichiometric ratios of 2.94 (MoO_x) and 2.91 (WO_x). Optical measurements show transmittances > 94% across 400–1200 nm, yielding optical band gaps of 1.86 eV (MoO_x) and 2.67 eV (WO_x). The conductivities of MoO_x and WO_x were 2.58 × 10⁻⁶ S cm⁻¹ and 5.14 × 10⁻⁷ S cm⁻¹ at room temperature, and the TMO/Si surface potential differences are 200 mV and 114 mV, respectively. Minority-carrier-lifetime measurements indicate that MoO_x films confer an additional passivation benefit to the i a-Si:H/c-Si/i a-Si:H stack. Annealing of MoO_x and WO_x realized their phase transition from an amorphous state to a polycrystalline state, with changes in their optical transmittance in the visible light region. Investigation of the photovoltaic performances of MoO_x and WO_x as HTLs deposited by HWOSD demonstrates their excellent electronic functionality in optoelectronics. These results establish HWOSD as a scalable, low-temperature method to fabricate high-quality TMO films and expand their potential in advanced optoelectronic devices. Full article

Mechanical alloying (MA) has been proven to be an energy-efficient synthetic route for the development of high-performance thermoelectric (TE) materials. Higher Manganese Silicide (HMS) phases of the general formula Mn(Si_1−xAl_x)_1.75 (0 ≤ x ≤ 0.05) were prepared by MA implementing a short-time ball-milling process. Powder XRD and SEM analysis were carried out to validate the HMS phases, while small amounts of the secondary phase, MnSi, were also identified, especially for the Al-doped products. Electrical transport properties measurements showed that Al substitution causes an effective hole doping. A remarkable increase in electrical conductivity is observed for the Al-doped phases, while the corresponding reduction in the Seebeck coefficient is indicative of the increase in carrier density. Despite the small percentages of MnSi detected in Al-doped phases, an improvement in TE efficiency is achieved in the series Mn(Si_1−xAl_x)_1.75 (0 ≤ x ≤ 0.05). The 2.5% Al-doped phase exhibits a maximum figure-of-merit (ZT) of 0.43 at 773 K. Moreover, in an effort to utilize recycled silicon byproducts from photovoltaic (PV) manufacturing, Al-doped phases are developed by MA using two types of Si kerf. The two kerf-based products exhibit lower TE efficiencies, due to the increased amounts of the metallic MnSi phase. Full article

Conductive composites are a flexible class of engineered materials that combine conductive fillers with an insulating matrix—usually made of ceramic, polymeric, or a hybrid material—to customize a system’s electrical performance. By providing tunable electrical properties in addition to benefits like low density, mechanical flexibility, and processability, these materials are intended to fill the gap between conventional insulators and conductors. The increasing need for advanced technologies, such as energy storage devices, sensors, flexible electronics, and biomedical interfaces, has significantly accelerated their development. The electrical characteristics of composite materials, including metallic, ceramic, polymeric, and nanostructured systems, are thoroughly examined in this review. The impact of various reinforcement phases—such as ceramic fillers, carbon-based nanomaterials, and metallic nanoparticles—on the electrical conductivity and dielectric behavior of composites is highlighted. In addition to conduction models like correlated barrier hopping and Debye relaxation, the study investigates mechanisms like percolation thresholds, interfacial polarization, and electron/hole mobility. Because of the creation of conductive pathways and improved charge transport, developments in nanocomposite engineering, especially with regard to graphene derivatives and silver nanoparticles, have shown notable improvements in electrical performance. This work covers the theoretical underpinnings and physical principles of conductivity and permittivity in composites, as well as experimental approaches, characterization methods (such as SEM, AFM, and impedance spectroscopy), and real-world applications in fields like biomedical devices, sensors, energy storage, and electronics. This review provides important insights for researchers who want to create and modify multifunctional composite materials with improved electrical properties by bridging basic theory with technological applications. Full article

Perovskite solar cells (PSCs) have emerged as a promising contender in photovoltaics, owing to their rapidly advancing power conversion efficiencies (PCEs) and compatibility with low-temperature solution processing techniques. Single-junction architectures reveal inherent limitations imposed by the Shockley–Queisser (SQ) limit, motivating adoption of a dual-absorber structure comprising Cs₄CuSb₂Cl₁₂ (CCSC) and Cs₂TiI₆ (CTI)—lead-free perovskite derivatives valued for environmental benignity and intrinsic stability. Comprehensive theoretical screening of 26 electron/hole transport layer (ETL/HTL) candidates identified SrTiO₃ (STO) and CuSCN as optimal charge transport materials, producing an initial simulated PCE of 16.27%. Subsequent theoretical optimization of key parameters—including bulk and interface defect densities, band gap, layer thickness, and electrode materials—culminated in a simulated PCE of 30.86%. Incorporating quantifiable practical constraints, including radiative recombination, resistance, and FTO reflection, revised simulated efficiency to 26.60%, while qualitative analysis of additional factors follows later. Furthermore, comparing multiple algorithms within this theoretical framework demonstrated eXtreme Gradient Boosting (XGBoost) possesses superior predictive capability, identifying CTI defect density as the dominant impact on PCE—thereby underscoring its critical role in analogous architectures and offering optimization guidance for experimental studies. Collectively, this theoretical research delineates a viable pathway toward developing stable, environmentally sustainable PSCs with high properties. Full article

Ferroelectric semiconductors, with their inherent spontaneous polarization, present a promising approach for efficient charge separation, making them attractive for photovoltaic applications. The potential of β-AgGaO₂, a polar ternary oxide with an orthorhombic Pna2₁ structure, as a light-absorbing material is evaluated. First-principles computational analysis reveals that β-AgGaO₂ possesses an indirect bandgap of 2.1 eV and exhibits pronounced absorption within the visible spectral range. Optical simulations suggest that a 300 nm thick absorber layer could theoretically achieve a power conversion efficiency (PCE) of 20%. Device-level simulations using SCAPS-1D evaluate the influence of hole and electron transport layers on solar cell performance. Among the tested hole transport materials, Cu₂FeSnS₄ (CFTS) achieves the highest PCE of 14%, attributed to its optimized valence band alignment and reduced recombination losses. In contrast, no significant improvements were observed with the electron transport layers tested. These findings indicate the potential of β-AgGaO₂ as a ferroelectric photovoltaic absorber and emphasize the importance of band alignment and interface engineering for optimizing device performance. Full article

Improving charge transport in the aggregated state of nanocomposites is challenging due to the large number of defects present at grain boundaries. To enhance the charge transfer and photogenerated carrier extraction of MnO_x nanofibers, a MnO_x/GO (graphene oxide) nanocomposite was prepared. The effects of GO content and bias on the optoelectronic properties were studied. Representative light sources at 405, 650, 780, 808, 980, and 1064 nm were used to examine the photoelectric signals. The results indicate that the MnO_x/GO nanocomposites have photocurrent switching behaviours from the visible region to the NIR (near-infrared) when the amount of GO added is optimised. It was also found that even with zero bias and storage of the nanocomposite sample at room temperature for over 8 years, a good photoelectric signal could still be extracted. This demonstrates that the MnO_x/GO nanocomposites present a strong built-in electric field that drives the directional motion of photogenerated carriers, avoids the photogenerated carrier recombination, and reflect a good photophysical stability. The strength of the built-in electric field is strongly affected by the component ratios of the resulting nanocomposite. The formation of the built-in electric field results from interfacial charge transfer in the nanocomposite. Modulating the charge behaviour of nanocomposites can significantly improve the physicochemical properties of materials when excited by light with different wavelengths and can be used in multidisciplinary applications. Since the recombination of photogenerated electron–hole pairs is the key bottleneck in multidisciplinary fields, this study provides a simple, low-cost method of tailoring defects at grain boundaries in the aggregated state of nanocomposites. These results can be used as a reference for multidisciplinary fields with low energy consumption. Full article