Journals
2026 EN
Rajnikant Pandit Aditya · Chellaiya Thomas Rueshwin Sekar · Parthiban Shanmugam
+1 more
ABSTRACT A theoretical investigation on the Zn 3 MoN 4 compound was carried out using WIEN2k, DFT‐based code, to calculate the electronic, optoelectronic, and thermal properties of the wurtzite‐based diamond‐like Zn 3 MoN 4 structure. This compound exhibits an orthorhombic structure with the space group Pmn2 1 . The structural, electronic, optoelectronic and thermoelectric properties were calculated within the GGA approximation. As GGA tends to underestimate the band gap, both GGA and the hybrid functional (YS‐PBE0) methods were implemented, yielding indirect band gaps of 2.062 and 3.106 eV, respectively. Band gaps predicted using Extra Trees (2.081 eV) and K‐Nearest Neighbors (2.087 eV) closely matched the DFT value of 2.06 eV for Zn 3 MoN 4 , outperforming Random Forest (1.700 eV), Gradient Boost (1.404 eV) and XGBoost (1.455 eV). From the density of states, it was observed that Mo‐ d and N‐ p orbitals have the major electronic contribution. The calculated optoelectronic properties, including dielectric constants, absorption coefficient, refractive index, reflectivity, and energy loss, suggest promising potential for optoelectronic applications. Additionally, effective mass, exciton binding energy, and exciton Bohr radius were calculated, with the effective mass of holes being greater than that of electrons, signifying holes as the major carriers. The thermoelectric properties were also investigated, including Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit, across the temperature range 0–1000 K. The ZT values were modelled with consistent R 2 and RMSE performance for the aforementioned models.
Journals
2026 EN
Obeidat Abdalla · Isied Safa' · Alkhalidi Hamzah
+2 more
ABSTRACT This study investigates the structural, mechanical, electronic, optical, dynamical, and hydrogen storage properties of potassium‐based hydridesKX 3 H 8 ${\rm KX}_3{\rm H}_8$ (X = Sc, V, Cr) using density functional theory within the CASTEP code. All compounds crystallize in the cubicPm 3 ¯ m ${\rm Pm}{3}{\rm m}$ space group and exhibit good thermodynamic stability, with formation energies of− 3.93 $-3.93$ ,− 4.40 $-4.40$ , and− 4.54 $-4.54$ eV/atom forKSc 3 H 8 ${\rm KSc}_3{\rm H}_8$ ,KV 3 H 8 ${\rm KV}_3{\rm H}_8$ , andKCr 3 H 8 ${\rm KCr}_3{\rm H}_8$ , respectively. The calculated gravimetric hydrogen storage capacities reach 4.43%, 4.03%, and 3.9%, highlighting their potential for solid‐state hydrogen storage applications. Mechanical stability is confirmed by the Born criteria, withKSc 3 H 8 ${\rm KSc}_3{\rm H}_8$ showing the highest stiffness due to its larger shear and Young's moduli. Electronic band structures and densities of states computed using both GGA‐PBE and the hybrid HSE06 functional reveal metallic behavior for all compounds. Optical properties, including dielectric response and absorption characteristics, indicate strong interaction with electromagnetic radiation, particularly forKSc 3 H 8 ${\rm KSc}_3{\rm H}_8$ . These findings suggest thatKX 3 H 8 ${\rm KX}_3{\rm H}_8$ hydrides are promising multifunctional materials for hydrogen storage and energy‐related applications.
Journals
2026 EN
Narayan Hemant · Marimuthu Prakash · Baskaran Shakila
+1 more
ABSTRACT The growing need for reliable, maintenance‐free monitoring of power line infrastructure has intensified interest in sustainable power sources for wireless sensors. Piezoelectric energy harvesting offers a promising alternative to batteries. However, most existing power line harvesters deliberately ignore the combined effects of air damping, strain rate damping, and optimal positioning relative to AC power lines, which limits their power output and real‐world applicability. This study addresses the gap and explicitly integrates them within a unified analytical, numerical, and experimental framework validating an optimally positioned piezoelectric energy harvester that extracts mechanical energy from the alternating magnetic field generated by current‐carrying conductors. A coupled electromechanical model was formulated, incorporating magnetic excitation, air damping, strain damping to support and verify the results from the experimental setup. Results show that a 6.35 mm 3 magnet placed beneath the power line, generates a peak force of 5.386 mN and an output voltage of 563.68 mV, with the harvested power increasing linearly with airflow velocity under a 9 A current flow at 4 mm from the AC power Line. The LTC3588‐1 interface subsequently rectified and boosted the harvested voltage to a stable 3.3 V DC supply, demonstrating suitability for powering low‐power Internet of Things (IoT) sensors in smart grid applications.
Journals
2026 EN
Alayyoub Bader A. · Shi Yingjie · Ramesh Rohit
+11 more
ABSTRACT Perovskite oxides doped with transition metals play a critical role in several contemporary applications, such as electro‐ and photocatalysis and the synthesis of coke‐ and sintering‐resistant catalysts. In this study, we present a systematic investigation of the doping preferences and surface segregation trends of 4d transition metals inATiO 3 ${\rm ATiO}_3$ (A = Ca, Sr, Ba) perovskites using first‐principles density functional theory (DFT) calculations. We further consider the influence of different facets and terminations such as (001)‐AO/ BO 2 ${\rm BO}_2$ , (110)‐ABO/ O 2 ${\rm O}_2$ , and (111)‐ AO 3 ${\rm AO}_3$ /B, and the application of tensile and compressive strain on the segregation behavior of these dopants. Results indicate that doping and segregation behaviors depend strongly on the exposed facet and applied strain, but less so on the host perovskite oxide. Additionally, we find that early transition metals strongly prefer bulk and subsurface doping, while later metals, beginning with Ru, segregate to the surface. We rationalize and corroborate the computed trends against a comprehensive set of previously published experimental data, highlighting the critical role of facet, termination, and strain in determining doping and segregation behavior. The results serve as a suitable starting point for designing perovskite systems with tailored properties.
Journals
2026 EN
Nurhuda Maryam · Teh Tiong Wei · Packwood Daniel M.
+1 more
ABSTRACT Covalent organic frameworks (COFs) are promising materials for gas separation and carbon capture, however, the vast chemical and structural space of possible COFs makes conventional molecular simulation‐based screening of adsorption properties such as Henry coefficients computationally infeasible. Here, we systematically investigate the performance of several physically motivated descriptors, the sine matrix, Ewald sum matrix, smooth overlap of atomic positions (SOAP), many‐body tensor representation (MBTR), and a custom Lennard Jones‐based descriptor for predicting Henry coefficients of small gas molecules (both polar and nonpolar) in COFs using machine learning. To account for realistic variability, we construct datasets including both chemically functionalized frameworks and interlayer displaced stacking configurations, and train relatively simple models (random forests, neural networks, and gaussian process regression) on these data. By comparing predictive performance across descriptor–model combinations, we demonstrate how various physical representations capture the key factors governing gas adsorption, including electrostatics, local atomic environments, and van der Waals interactions. Our results highlight the critical role of descriptor choice and provide physically interpretable guidance for designing efficient machine learning models, providing a foundation for scalable high throughput computational screening of COFs for gas separation applications.
Journals
2026 EN
Akouibaa Ahmed · Masrour Rachid · Akouibaa Abdelilah
+3 more
ABSTRACT Surface plasmon resonance (SPR) has emerged as a powerful technique due to its high sensitivity and selectivity, with applications spanning chemistry, materials science, sensing technologies, and biotechnology. In this work, we report a highly sensitive D‐shaped optical fiber biosensor (OFB) exploiting SPR for the early detection of cancer in living cells, investigated via finite element method (FEM) simulations. The sensor incorporates a TiO 2 ‐coated Au layer as the active sensing region, enabling strong interaction between the guided light and the surrounding biological medium. We systematically analyzed the sensor's response to malignant versus healthy human cells by monitoring refractive index (RI) variations, focusing on the confinement loss spectra, particularly the SPR peak position and amplitude. Geometric optimization of the sensor was performed to enhance sensitivity toward three cancer types: blood cancers (Jurkat, JM), adrenal gland cancer (PC12), and cervical cancers (HeLa, INBL, CaSki). Our results demonstrate the influence of sensor geometry on sensitivity, identifying optimal parameters for accurate cancer detection. Compared with previously reported SPR‐based sensors, the proposed design exhibits superior potential for early‐stage cancer diagnosis, offering valuable insights for the development of high‐performance optical biosensors.
Journals
2026 EN
Kamruzzaman Md. · Hossain Md. Faruk · Islam Shah Azharul
+3 more
Pb‐free mixed‐halide perovskites emerge as alternative to Pb‐based perovskites due to their environmentally friendly and intriguing optoelectronic properties. Pb‐free thin film of CsGeI 3 – x Cl x is deposited in atmospheric conditions, and it is comprehensively characterized. Scanning electron microscopy and X‐ray diffraction results confirm trigonal structure. Energy‐dispersive X‐ray and Fourier transform infrared inspections confirm film compositions: Cs, Ge, I, and Cl. Value of E g and α is to be1.66 eV and >10 5 cm −1 . Theoretically, solar cell performance is calculated by Solar Cell Capacitance Simulator‐1D software. Absorber thickness greatly impacts photovoltaic parameters rather than combinations of various electron‐ and hole‐transport layers (ETLs, HTLs). IGZO and CBTS can be suitable as ETL, HTL for CsGeI 3 – x Cl x . Optimized thickness of CsGeI 3 – x Cl x , ETL (IGZO), and HTL (CBTS) layers is to be 1.0, 0.05, and 0.10 μm. An efficiency ≈12.35% is exhibited by the proposed Se/CBTS/CsGeI 3 – x Cl x /CdS/IGZO/ETL/FTO/Ag device for as‐deposited film, which reaches 14.78% for optimum configuration. This study ensures that the performance actively depends on absorber, electron affinity, bandgap, HTL, ETL, parasitic resistances, defects/carriers density, temperature, and so on. Theoretically, CsGeI 3 – x Cl x is an excellent photocatalyst for H 2 and O 2 production. Therefore, these favorable characteristics make it a potential alternative to Pb‐halide perovskites for photovoltaic and optoelectronic applications.
Journals
2026 EN
Mego Kevin · RuizCampos Pedro · Baldoví Herme G.
+1 more
The development of lead‐free perovskites as environmentally sustainable materials has gained significant attention for their applications in solar cells and photocatalysis. In this study, Cs 2 PtCl 6 and Cs 2 PtBr 6 vacancy‐ordered double perovskites are synthesized via a hydrothermal method and evaluated as ligand‐free photocatalysts for solar‐driven water splitting, targeting the oxygen evolution reaction (OER). Structural characterization confirms their cubic phase, and ultraviolet‐visible diffuse reflectance spectroscopy reveals optical bandgaps of 2.17 eV for Cs 2 PtCl 6 and 1.94 eV for Cs 2 PtBr 6 . Theoretical calculations based on density of states analysis confirms their semiconductor behavior. Photocatalytic studies show that Cs 2 PtBr 6 exhibits superior O 2 evolution rates (368.9 μmol g −1 h −1 ) compared to Cs 2 PtCl 6 (237.4 μmol g −1 h −1 ), attributed to its favorable electronic structure. Also, photoluminescence (PL) studies reveals that Cs 2 PtBr 6 exhibits lower PL intensity and a longer emission lifetime (2.5 μs) compared to Cs 2 PtCl 6 (1.3 μs). Long‐term stability tests highlight moderate photostability, with Pt 4+ reduction due to precipitation of Pt 0 under prolonged irradiation or reuses. This research highlights the potential of Cs 2 PtX 6 perovskites for efficient, sustainable OER catalysis while identifying challenges related to structural stability and charge recombination.
Journals
2026 EN
Koch Juliane · Bohlemann Chris Yannic · Shekarabi Sahar
+3 more
Over the past two decades, nanoscale structures such as nanowires (NWs) based on III‐V semiconductors have emerged as versatile device components in electronic and photonic applications. In particular, for photoelectrochemical applications, the high surface‐to‐volume ratio of NWs is expected to significantly enhance surface reaction kinetics, mainly by providing more active sites conducive to light‐driven processes. However, few studies have investigated these advantages for III‐V NWs. A particular challenge lies in the stability of such structures compared to more easily fabricated planar surfaces. In order to investigate the beneficial effects of GaAs‐based NW structures for solar water splitting on current density, electrode stability in electrolyte, and bubble detachment, linear sweep voltammetry and scanning electron microscopy are performed before and after 2 h of operation using chronoamperometric measurements. The results show that NW absorber structures exhibit a significantly lower onset potential compared to bare substrates. The durability of NWs appears to be strongly influenced by NW geometry and defect density, both of which increase susceptibility to corrosion. Nitrogen‐based passivation layers have been observed to significantly increase the longevity of NWs. These results provide valuable insights into the durability of NW‐based devices, with particular relevance for their application in solar energy conversion technologies.
Journals
2026 EN
Alansari Zainab · Ouda Mariam · Hasan Shadi W.
Advancements in water treatment increasingly rely on innovative materials that enhance efficiency, selectivity, and sustainability in pollutant removal. The emergence of the materials era has introduced nanostructured compounds with unprecedented properties, reforming membrane‐based filtration and separation technologies. Among advanced materials, MXenes—2D nanomaterials—offer a unique combination of high electrical conductivity, hydrophilicity, and tunable surface chemistry, enabling superior ion transport, antifouling properties, and electro‐assisted pollutant removal. This review comprehensively covers the applications of MXenes in electrically enhanced membrane processes, highlighting their high potential in membrane capacitive deionization and ion‐exchange membrane (IEM) processes. By fully assessing multiple electrically enhanced membrane technologies, this study demonstrates the capability of MXenes in leveraging charge‐driven mechanisms and electrostatic interactions. Yet, challenges such as scalability, oxidation resistance, and energy efficiency still prevail. This study suggests that future research should focus on scalable synthesis techniques, long‐term stability improvements, and energy‐efficient designs to fully integrate electrically enhanced MXene‐based membranes into large‐scale water treatment systems.