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  • 1. Ab Initio Study of Structural, Electronic, Optical, and Thermoelectric Properties of Cs2(Li/Na)GaI6 for Green Energy Applications

    Gourav G

    Journal, Physica Status Solidi (B): Basic Research, 2025, Quartile: Q3, DOI Link, View abstract ⏷

    The recent year has witnessed a flurry of activities in investigating the promising electronic, optical, and transport properties of lead-free double perovskite halides. In the present work, the structural, electronic, optical, and transport properties of Cs2(Li/Na)GaI6 are carefully examined. The predicted negative formation energy, absence of imaginary frequency in the phonon spectra, and ab-initio molecular dynamics calculations show that they are thermodynamically stable. Additionally, electronic studies employing generalized gradient approximation (GGA)–Perdew–Burke–Ernzerhof (PBE) + modified Becke-Johnson + spin-orbit coupling reveal that Cs2(Li/Na)GaI6 exhibits a direct bandgap, with values of 1.24 eV for Cs2LiGaI6 and 1.39 eV for Cs2NaGaI6. The exceptional optical properties, including a high absorption coefficient (105 cm?1) and excellent optical conductivity with low reflectivity across the entire UV–visible range, indicate that Cs2(Li/Na)GaI6 are promising materials for solar cell applications. Moreover, the ultralow thermal conductivity, high Seebeck coefficient, and substantial electrical conductivity of Cs2(Li/Na)GaI6 result in a high figure of merit over the temperature range of 200–600 K. Thus, Cs2(Li/Na)GaI6 shows strong potential as both photovoltaic and thermoelectric materials. © 2024 Wiley-VCH GmbH.

  • 2. Optimization of efficiency of CsPbI2Br by using different electron transport and hole transport layers: A DFT and SCAPS-1D simulation

    Journal, Micro and Nanostructures, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    We embark on an exciting journey to identify the ideal electron transport layers (ETL) and hole transport layers (HTL) that can significantly boost the efficiency of CsPbI2Br-based solar cells. Utilizing first-principles calculations with the modified Becke-Johnson potential (mBJ) and spin-orbit correction, we uncovered the direct band gap property of CsPbI2Br, measuring an impressive 1.81 eV. Coupled with its remarkable absorption coefficient of 105 cm?1 and minimal reflectivity throughout the visible spectrum, this material stands out as an emerging absorber layer for photovoltaic cells. Also, using cutting-edge SCAPS-1D simulations, we explore a range of ETL materials, including TiO2, ZnO, CdS, STO, WS2, and Nb2O5, alongside HTL options like NiO, Spiro, SnS, CuI, Cu2O, and CuSbS2. Our findings reveal that Nb2O5 and Cu2O emerge as the most promising candidates for ETL and HTL to enhance the performance of CsPbI2Br absorbers, opening the door to more efficient solar energy solutions. The efficiencies achieved with the ETL and HTL-based solar cells, specifically Au/CsPbI2Br/Nb2O5/FTO and Au/Cu2O/CsPbI2Br/FTO, are impressive, standing at 17.91 % and 18.13 %, respectively. Moreover, various factors such as the thickness of the absorbing layer, HTL, and ETL, along with total defect density (Nt), donor and acceptor defect densities of both the absorber and the transport layers, and the device temperature, significantly influence the performance metrics of the Au/Cu2O/CsPbI2Br/Nb2O5/FTO solar cell. Our findings reveal impressive values: a maximum open-circuit voltage (Voc) of 1.21 V, a short-circuit current (Jsc) of 32.47 mA/cm2, a fill factor of 87.7 %, and an efficiency (?) of 22.31 %. These findings exceed the previously reported values for halide perovskite based solar cells, underscoring the promise of this research in shaping the future of cutting-edge perovskite-based solar cells.

  • 3. A DFT perspective on structural, elastic, thermal and electronic properties of transition metal (Fe, Co and Ni) doped copper nitride

    Guruprasad Sahoo., Ajit Kumar Jena., G Behera

    Journal, Journal of Physics D: Applied Physics, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    The present study demonstrates structural, elastic, thermal and electronic properties of transition metal M (M: Fe, Co and Ni) doped copper nitride (Cu3N) using pseudopotential based density functional calculations as implemented in Quantum ESPRESSO simulation code. The exchange-correlation is approximated by PBE-GGA functional. The doped matrices represented as Cu3NM are verified to be stable structures, both thermodynamically and mechanically. Tailoring of elastic properties and their anisotropy due to M doping has been successfully demonstrated through comprehensive analysis of the computed elastic stiffness coefficients, elastic moduli, elastic anisotropy factors and spatial variation of the elastic moduli, which were not explored yet. An increase in bulk modulus due to M doping ensures enhanced mechanical stability under isotropic stress. Conversely, while doping of Co and Ni enhances the shear resistance of the host material, Fe doping slightly reduces it. Superior ductile nature of all the studied systems predicts their suitability for application in flexible electronics. It is evident that doping of M substantially reduces the elastic anisotropy of Cu3N. Using the calculated elastic moduli, velocity of acoustic waves and its anisotropy for Cu3N and Cu3NM are also predicted. The anisotropy in the acoustic velocity of the studied materials recommends their potential application in acoustic devices with directional selectivity. It is also noticed that, while average acoustic velocity is reduced due to Fe doping, it increases for Co and Ni doping. Furthermore, analysis of computed Debye temperature and minimum thermal conductivity forecasts their employability as thermal barrier coatings. Finally, the calculations reveal ferromagnetic nature of Cu3NFe and Cu3NCo with respective induced magnetic moments of 2.71 and 1.47 ?B/cell, recommending their potential application in spintronics. It is also proved that, the M-d ? Cu-d coupling stabilizes the ferromagnetic ordering in such magnetic systems. On the other hand, Cu3NNi is observed to be non-magnetic

  • 4. Tuning the Work Function and Properties of the Conducting Polymer PEDOT:PSS for Enhancing Optoelectronic Device Performance of Solar Cells and Organic Light Emitting Diodes

    Vibha Sharma., Ekta Kundra Arora., Manav Jaison., Tamanna Vashist., Shweta Jagtap., Arindam Adhikari., Pawan Kumar., Rajkumar Patel

    Journal, Polymer-Plastics Technology and Materials, 2025, Quartile: Q2, DOI Link, View abstract ⏷

    Easy-to-fabricate, flexible optoelectronic devices based on conducting organic polymers are in high demand due to their cost-effectiveness and low weight. The hole and electron transport layers (HTL/ELT) are central to the working of these devices. Conductive polymers are now extensively used (HTL/ETL) in solar cells, as hole injection layers in OLEDs, and as electrodes or active channel layers in organic thin film transistors. Poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) is the mainstay of these devices. The energy levels of the tailored PEDOT:PSS determine the work function, the efficiency of charge separation, and the device’s performance. Transparent electrodes are another requirement for the efficient functioning of devices, with indium tin oxide (ITO) being a common choice. To overcome problems associated with ITO, researchers are focusing on conducting polymer materials such as PEDOT:PSS as transparent electrode materials. Flexibility, water processability, high electrical conductivity, good optical transparency, biocompatibility, and good thermoelectric properties make functionalized PEDOT:PSS a versatile conductive polymer. Priced for its versatility and good performance, it is used in cutting-edge applications including LEDs, solar cells, and sensors. Cost-effective production and easy production scalability make it a default material for optoelectronic applications despite some challenges. This review highlights recent research with special emphasis on tuning the work function of PEDOT:PSS to enhance the performance of optoelectronic devices

  • 5. Study of structural, thermal, optical, mechanical, and electrical characteristics of TeO2/ SrO/ SeO2/ Tl2O/ Al2O3 added Li2O-GeO2-SiO2 glass ceramics-feasible solid state electrolytes and dielectric materials

    Ch Tirupataiah., Suresh Suragani., Kotcharla Hanumantha Rao

    Journal, Ceramics International, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    The synthesis of 25 Li2O – 10 GeO2 – 60 SiO2 – 5 R (R = TeO2, SrO, SeO2, Tl2O, Al2O3) glasses was done by melt quenching technique. X-ray diffraction (XRD) studies confirmed the crystalline phases of synthesized samples after the heat treatment, which is also portrayed in Scanning Electron Microscope (SEM) images. Energy Dispersive Spectroscopy (EDS) depicted the presence of the elements used in the synthesis. Differential Scanning Calorimetry (DSC) curves evidenced ceramic nature of all samples, also their glass-forming ability and thermal stability, which are high for Al-doped sample. X-ray Photoelectron Spectroscopy (XPS) studies revealed the relative increment of BOs in the network of the Al-doped sample. Makishima–Mackenzie model was employed to calculate Young's modulus, bulk modulus, shear modulus, longitudinal modulus, Poisson's ratio, microhardness, fractal bond connectivity, average crosslink density, and bond number per unit volume of the samples. These findings indicated the notable mechanical properties of the Al2O3 mixed sample, owing to its large dissociation energy and high field strength. The optical band gap, index of refraction, molar polarizability, molar refractivity, metallization criterion, optical transmission, reflection loss, optical basicity, and electronic polarizability were calculated using the optical absorption studies. Fourier-Transform Infrared Spectroscopy (FTIR) studies of the synthesized samples revealed the presence of SiO4, LiO4, TeO3, TeO4, GeO4, AlO4, and AlO6 structural units in the glass ceramic matrix. From the impedance analysis, it was observed that the ionic conductivity of the glass ceramics containing 5 mol% of Al2O3, Tl2O is minimal (2.06 × 10?6 and 0.44 × 10?6 S/cm at 200 °C respectively) at all temperatures, indicating their suitability for dielectric applications. The maximum ionic conductivity (8.21 × 10?6 S/cm at 200 °C) of the TeO2 doped sample appraises its suitability for solid electrolytic applications

  • 6. Lead-free Sb-modified potassium sodium niobate ceramics for enhanced energy harvesting and superior performance in piezoelectric transducers for ultrasonic inspection

    C Kaushiga., Saiyam Sakhuja., Routhu Devasaia., J Kaarthik., G Sradha., V Annapureddy

    Journal, Applied Physics A: Materials Science and Processing, 2025, Quartile: Q2, DOI Link, View abstract ⏷

    The properties of lead-free piezoelectric K0.5Na0.5NbO3 (KNN) were enhanced by antimony (Sb) doping on the B-site using a solid-state reaction method. XRD and Raman analysis confirmed phase purity, showing an orthorhombic structure. X-ray diffraction patterns were fitted using FullProf to determine lattice parameters, revealing reduced bond angles and lengths in Sb-doped KNN (KNNS). The dielectric properties showed a phase transition in pure KNN at 185 °C (orthorhombic to tetragonal) and 380 °C (tetragonal to cubic), while KNNS exhibited relaxer ferroelectric behaviour. KNNS displayed enhanced ferroelectricity (2Ps=26.2 ?C/cm2) and low leakage current (4.17 nA-cm?2). KNNS also demonstrated superior energy harvesting, producing 25.2 V and a power density of 7.71 mW-cm?2 under finger tapping, a 280% improvement over pure KNN. The study highlights the benefits of Sb doping in improving the electrical properties and Curie temperature of KNN, as well as its successful application in energy harvesting and ultrasonic testing of aluminium alloy specimens

  • 7. Decoding Dual?Functionality in N?doped Defective Carbon: Unveiling Active Sites for Bifunctional Oxygen Electrocatalysis

    Sakshi Bhardwaj., Sabuj Kanti Das., Prasenjit Das., Ramendra Sundar Dey

    Journal, Small, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    Oxygen electrocatalysis plays a pivotal role in energy conversion and storage technologies. The precise identification of active sites for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is crucial for developing an efficient bifunctional electrocatalyst. However, this remains a challenging endeavor. Here, it is demonstrated that metal?free N?doped defective carbon material derived from triazene derivative exhibits excellent bifunctional activity, achieving a notable ?E value of 0.72 V. Through comprehensive X?ray photoelectron spectroscopy and Raman spectroscopic analyses, the active sites responsible for oxygen electrocatalysis are elucidated, resolving a long?standing issue. Specifically, pyridinic?N sites are crucial for ORR, while graphitic?N are good for OER. A predictive model utilizing ??electron descriptors further aids in identifying these sites, with theoretical insights aligning with experimental results. Additionally, in situ ATR?FTIR spectroscopy provides clarity on reaction intermediates for both reactions. This research paves the way for developing metal?free, site?specific electrocatalysts for practical applications in energy technologies

  • 8. Regulating the electronic structure of CoMoO4via La doping for efficient and durable electrochemical water splitting reactions

    Bharathi Arumugam., Pandian Mannu., Chung-Li Dong., Arokia Anto Jeffery., Seong-Cheol Kim

    Journal, Journal of Materials Chemistry A, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    Metal molybdates (M?MoO4, M = Fe, Co, and Ni) are recognized as active catalysts for water-splitting reactions. However, their poor electronic conductivity and low intrinsic activity hamper overall water-splitting activity and durability, limiting their widespread applications. Herein, the influence of lanthanum doping on the electrocatalysis of CoMoO4 toward overall water-splitting activity and durability in high-pH media was investigated. Varying La-dopant percentages in the CoMoO4 lattice tuned the electrocatalytic activity, and optimal performance was achieved at 5% La_CoMoO4 for hydrogen (?20 at 0.219 VRHE) and oxygen evolution reactions (?20 at 0.272 VRHE). Notably, La doping in CoMoO4 mitigated significant MoO42? leaching in the electrolyte, maintaining excellent structural integrity and demonstrating high durability for over 45 h in a two-electrode system, demanding a cell potential of only 1.68 V toward overall water splitting in 1 M KOH. Structural characterizations and in situ Raman studies established a dynamic surface reconstruction of active components toward the HER/OER. DFT analyses proved the modified electronic structure of CoMoO4 through La doping, effectively optimizing adsorption energies of reactive hydrogen and oxygen intermediates and boosting the intrinsic activity of CoMoO4 toward hydrogen and oxygen evolution reactions (HER/OER). This work depicts the prospect of rare-earth metal incorporation in non-noble metal-based electrocatalysts to design highly efficient and durable electrocatalysts for electrochemical applications.

  • 9. Enhanced optical, dielectric, and magnetic characteristics of Praseodymium and Bismuth Co-doped Yttrium iron garnet ceramics

    J Kaarthik., Annapureddy Venkateswarlu

    Journal, Physica B: Condensed Matter, 2025, Quartile: Q2, DOI Link, View abstract ⏷

    Praseodymium (Pr) and Bismuth (Bi) co-doped Yttrium Iron Garnet (PrxBiY2-xFe?O??, where x = 0.1, 0.25, 0.5, and 1.0) nanoparticles were synthesized via a self-combustion-assisted sol-gel method. Structural analysis confirmed the formation of a pure cubic Y?Fe?O?? (YIG) phase without any secondary phases. Morphological characterization and energy dispersive spectroscopy (EDS) confirmed the successful incorporation of Pr³? and Bi3+ ions into the YIG ferrite structure. Optical measurements showed a decreased optical band gap attributed to new energy levels introduced by Pr³? doping. Magnetic characterization exhibited typical ferrimagnetic behaviour, with reduced saturation magnetization, coercive field, and anisotropy constant as Pr³? content increased, indicating disruption in magnetic alignment. While challenges remain in balancing enhanced dielectric properties with reduced magnetic alignment and ensuring stability for practical applications, the composition with x = 0.25 demonstrated balanced magneto-dielectric properties. This makes it a promising candidate for multifunctional microwave applications such as filters and resonators

  • 10. Controlling electrocatalytic nitrate reduction efficiency by utilizing d?–p? interactions in parallel stacking molecular systems

    Sourav Bhowmick., Ashadul Adalder., Abhishek Maiti., Samadhan Kapse., Supriya Mondal., Uttam Kumar Ghorai

    Journal, Chemical Science, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    Electrochemical reduction of nitrate to ammonia using electrocatalysts is a promising alternative strategy for both wastewater treatment and production of green ammonia. Numerous tactics have been developed to increase the electrocatalyst's NO3RR activity. Herein, we report a unique molecular alignment-dependent NO3RR performance using ?-CuPc and ?-CuPc nanostructures as effective electrocatalysts for the ambient synthesis of ammonia. The well-aligned ?-CuPc demonstrated an impressive ammonia yield rate of 62 703 ?g h?1 mgcat?1 and a Faradaic efficiency of 96%. In contrast, the less well-aligned ?-CuPc exhibited a yield rate of 36 889 ?g h?1 mgcat?1 and a Faradaic efficiency of 61% at ?1.1 V vs. RHE under the same conditions. Scanning tunneling microscopy/spectroscopy (STM/S) confirms that the well-aligned ?-CuPc exhibits superior transport properties due to optimal interaction of the Cu atom with the nitrogen atom of parallel molecules (d?–p?) in its one-dimensional nanostructure, which is clearly reflected in the electrocatalytic performance. Furthermore, theoretical research reveals that the NO3RR is the predominant process on the ?-CuPc catalyst in comparison to the hydrogen evolution reaction, which is verified by gas chromatography, with ?-CuPc exhibiting weaker binding of the *NO intermediate at the copper site and a lower overpotential, hence facilitating the NO3RR relative to ?-CuPc

  • 11. Phase space contraction rate for classical mixed states

    Mohamed Sahbani., Jason R Green

    PrePrint, Statistical Mechanics, 2025, DOI Link, View abstract ⏷

    Physical systems with non-reciprocal or dissipative forces evolve according to a generalization ofLiouville’s equation that accounts for the expansion and contraction of phase space volume. Here, weconnect geometric descriptions of these non-Hamiltonian dynamics to a recently established classicaldensity matrix theory. In this theory, the evolution of a “maximally mixed” classical density matrixis related to the well-known phase space contraction rate that, when ensemble averaged, is therate of entropy exchange with the surroundings. Here, we extend the definition of mixed statesto include statistical and mechanical components, describing both the deformations of local phasespace regions and the evolution of ensembles within them. As a result, the equation of motionfor this mixed state represents the rate of contraction for an ensemble of dissipative trajectories.Recognizing this density matrix as a covariance matrix, its contraction rate is another measure ofentropy flow characterizing nonequilibrium steady states

  • 12. Linear and nonlinear intrinsic ac orbital Hall conductivity in a system with broken inversion symmetry

    Dayana Joy

    Journal, Physical Review B, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    We investigate the intrinsic linear and nonlinear ac orbital Hall (OH) conductivity in a two-dimensional system, arising from the transverse motion of electrons with finite orbital angular momentum in an applied electric field. Using the quantum kinetic approach, we show that the total OH conductivity comprises both interband and intraband contributions. However, the interband contribution dominates over the intraband in the high frequency regime. Our analysis predicts that the interband part of the linear OH conductivity is governed by the Fermi sea contribution. Meanwhile the nonlinear responses, including second harmonic and rectification effects, stem from the interplay between the Fermi sea and Fermi surface contributions. We find that the broken inversion symmetry in the system yields nonzero orbital angular momentum and consequently the orbital Hall response. In addition, the linear OH conductivity exhibits a resonant peak and a sign transition depending on the gap and Fermi energy values relative to the incident energy. Unlike the linear, the second harmonic OH conductivity shows two sign conversions as the incident energy approaches to the gap value and twice its value. These findings shed light on the modulation of field-driven orbital Hall conductivity with frequency, Fermi energy, and band gap

  • 13. From MOF to terbium-doped MOF: Investigating the role of bimetals in hybrid environment towards the sensing mechanism of antibiotic in water

    Crescentia Yazhini., Jithin Rafi., B Neppolian

    Journal, Applied Materials Today, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    The rate of tetracycline (TC) production and consumption has tremendously increased lately for the treatment of infectious diseases in humans and animals. Their release into the environment through overuse and improper disposal practices has raised serious concerns for the ecosystem deliberating the significance of easy detection approaches towards TC. By virtue of the excellent physical and chemical attributes of Metal-Organic frameworks (MOFs), a Tb-doped MOF was developed for the selective and accurate detection of TC. Remarkably, the strong green luminescence of Tb3+ is quenched efficiently with TC even in the presence of other antibiotics. The sensor material exhibits a highly sensitive turn-off response with an exceptionally low limit of detection of 0.07 ?M and a quenching constant value of 1.68 × 104 M-1. The mechanisms for selective quenching of fluorescence towards TC are investigated in detail using theoretical calculations and simulations to demonstrate the occurrence of electron transfer within the system. The detection behavior is also tested with river water samples collected from Chennai rivers which exhibited an excellent recovery of results qualifying Tb@ZB as a promising candidate to be developed into a prototype device to enable facile rapid analysis in real-time samples. The sensing approach provides a crucial ground for monitoring the presence of TC with 87–101 % reliability in wastewater systems

  • 14. Pyridinic-N Seized Co in Biphasic Nanoarchitecture for Reversible Oxygen Electrocatalysis Enabling Longevous (>1200 h) Aqueous and Dual-Anion Kosmotropic Electrolyte Stabilized High Power Quasisolid-State Zn–Air Battery

    Srijib Das., Saikat Bolar., Ujjwal Phadikar., Haradhan Kolya., Chun-Won Kang., Tapas Kuila., Naresh Chandra Murmu., Aniruddha Kundu

    Journal, Small Methods, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    Integration of different active sites by heterostructure engineering is pivotal to optimize the intrinsic activities of an oxygen electrocatalyst and much needed to enhance the performance of rechargeable Zn–air batteries (ZABs). Herein, a biphasic nanoarchitecture encased in in situ grown N?doped graphitic carbon (MnO/Co?NGC) with heterointerfacial sites are constructed. The density functional theory model reveals formation of lattice oxygen bridged heterostructure with pyridinic nitrogen atoms anchored Co species, which facilitate adsorption of oxygen intermediates. Consequently, the well?designed catalyst with accessible active sites, abundant oxygen vacant sites, and heterointerfacial coupling effects, simultaneously accelerate the electron/mass transfer and thus promotes the trifunctional electrocatalysis. The assembled aqueous ZAB delivers maximum power density of ?268 mW cm?2 and a specific capacity of 797.8 mAh gzn?1 along with excellent rechargeability and extremely small voltage gap decay rate of 0.0007 V h?1. Further, the fabricated quasisolid?state ZAB owns a remarkable power density of 163 mW cm?2 and long cycle life, outperforming the benchmark air?electrode and many recent reports, underlining its robustness and suitability for practical utilization in diverse portable applications

  • 15. Enhanced Energy-Storage Density and Resistive Switching Behavior in Lead-Free Ba0.7Sr0.3TiO3/Ba0.6Sr0.4TiO3 Multilayer Thin Films

    Kaushiga Chandrasekaran., Kesavan Jawahar., Venkateswarlu Annapureddy

    Journal, Advanced Engineering Materials, 2025, Quartile: Q2, DOI Link, View abstract ⏷

    Ferroelectric thin?film capacitors are of interest for energy storage due to their high charge/discharge rates, essential for compact electronics. As alternatives to Pb?based materials, environmentally friendly barium titanate–based systems show great energy?storage potential. Herein, Ba0.7Sr0.3TiO3 (BST7)/Ba0.6Sr0.4TiO3 (BST6) thin films altering the layer structure are designed and constructed on boron?doped Si <100> substrates by solution?based spin?coating method. The structural and electric properties of trilayer thin films are investigated, and the results are compared with those of monolayer thin films such as BST7 and BST6. An enhanced polarization and improved breakdown strength are simultaneously achieved in the BST767 (Ba0.7Sr0.3TiO3/Ba0.6Sr0.4TiO3/Ba0.7Sr0.3TiO3) trilayer thin film caused by the interfacial effect, which leads to an ultrahigh energy?storage density (Wrec) of ?56.9Jcm?3 accompanying an efficiency (?) of ?72%. The BST767 trilayer capacitor processes a fast charging/discharging speed and a giant power density of 0.72MWcm?3. These thin?film capacitors exhibit a relatively high resistive switching behavior with an improved on–off ratio compared to ceramic capacitors. The mechanisms underlying current conduction are thoroughly analyzed. Such performance makes them suitable for future portable electronics, hybrid vehicles, and aerospace applications

  • 16. High-Efficiency Lead-Free KSnI3/CsSnI3 Dual-Absorber Solar Cells: A Numerical Modelling Approach

    M T Islam., Safiya Saifi., Ibrar

    Journal, Journal of Inorganic and Organometallic Polymers and Materials, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    Halide perovskites have emerged as leading contenders for next-generation photovoltaic (PV) technology, offering exceptional optical properties, high efficiency, lightweight design, and cost-effectiveness. This study unveils a cutting-edge numerical approach to enhance efficiency in a novel dual-absorber perovskite solar cell (PSC), harnessing eco-friendly inorganic perovskite materials and precise parameter optimization. Initially, we performed comprehensive first-principles calculations of KSnI3 and CsSnI3, revealing their unique direct band gap characteristics of 1.82 eV and 1.26 eV, respectively. Both materials exhibit exceptional absorption coefficients exceeding 105 cm-1 beyond their band gaps, alongside minimal lattice mismatch, making them prime candidates for next-generation high-performance dual-absorber solar cells. In our proposed PSC architecture, KSnI3 acts as the upper absorber layer, while CsSnI3 serves as the lower absorber, complemented by ZnMgO as the electron transport layer (ETL) and NiOx as the hole transport layer (HTL). By utilizing double-graded KSnI3/CsSnI3 materials, our study achieves an impressive efficiency of 30.01%, with an open circuit voltage of 1.11 V, fill factor of 78.1%, and short circuit current of 37.76 mA/cm2. The simulation comprehensively examines the influence of absorber and transport layer thickness, as well as bulk and interface defect densities, on the device’s performance parameters. Additionally, it evaluates the effects of series and shunt resistances and investigates temperature variations to assess performance stability. These insights pave the way for the design and development of next-generation, high-efficiency dual-absorber solar cells

  • 17. Unlocking the potential of quinoline-based glycopolymers for photoreforming hydrogen production

    Sandip Prabhakar Shelake., Asif Iqbal., Nagamalleswara Rao Indla., Dattatray Namdev Sutar., Sukanya Saha., Kakarla Raghava Reddy., Ranjit Thapa., Tejraj Malleshappa Aminabhavi., Annadanam V Sesha Sainath., Ujjwal Pal

    Journal, Applied Catalysis B: Environmental, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    Hydrogen gas is considered a clean fuel generated from renewable energy-rich resources such as natural biomass (carbohydrates, plastics, and food waste) through photoreforming process. However, reports on artificially tuned photoreforming substrates for hydrogen production are limited. Herein, synthesis of new homopolymers and diblock copolymers via a facile route is proposed using reversible addition-fragmentation chain transfer (RAFT) method. These homopolymers and diblock copolymers contain quinoline-based segments and glucose and maltose monomers as building blocks. These glycopolymers are characterized by NMR, FT-IR spectra, molecular weights by size exclusion chromatography (SEC) and thermal properties by TGA and DSC techniques. The regulated morphology of Cd-ZIF-8 photocatalyst drives the photoreforming of polymers exhibiting a 5-fold higher H2 production compared to pristine ZIF-8 with hydrophilic deacetylated glycopolymer. Cd-ZIF-8 in the presence of PAMQ-b-PMDG copolymer exhibited an improved H2 production of 1.26 mmol g?1 h?1 with an AQY (apparent quantum yield) of 3.09 % under simulated sunlight, closely aligned with copolymer hole-scavenging properties. Density functional theory (DFT) identified the modification of electronic structure of ZIF-8 by incorporing Cd create active sites and enhance the interactions with quinoline-glucose polymers as SEDs, which improved the H2 production performance, while isotopic studies confirmed the source of H2. The current research proved that synthetically tuned photoreforming substrates could transform renewable energy conversion

  • 18. Does excellence correspond to universal inequality level? Evidences from scholarly citations and Olympic medal data

    Bikas K Chakrabarti., Asim Ghosh., Mate Jozsa., Zoltan Neda

    Journal, Physics and Society, 2025, DOI Link, View abstract ⏷

    We study the inequality of citations received for different publications of various researchers and Nobel laureates in Physics, Chemistry, Medicine and Economics usingtheir Google Scholar data for the period 2012-2024. Our findings reveal that citationdistributions are highly unequal, with even greater disparity among the Nobel laureates. We then show that measures of inequality, such as Gini and Kolkata indices, couldbe useful indicators for distinguishing the Nobel laureates from the others. It may benoted, such a high level of inequality corresponds to the growing critical fluctuations,indicating that excellence corresponds to an imminent (self-organized dynamical) critical point. We also analyze the inequality in the medal tally of different countries in thesummer and winter Olympic games over the years, and find that a similar level of highinequality exists there as well. Our results indicate that inequality measures can serveas proxies for competitiveness and excellence.

  • 19. Leptonic CP violation in the sneutrino sector of the BLSSM with an inverse seesaw mechanism

    Yi Liu., Stefano Moretti., Harri Waltari

    Journal, Physical Review D, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    We study ???? violation (CPV) in the sneutrino sector within the B-L extension of the minimal supersymmetric Standard Model, wherein an inverse seesaw mechanism has been implemented. CPV arises from the new superpotential couplings in the (s)neutrino sector, which can be complex and the mixing of ???? eigenstates induced by those couplings. CPV leads to asymmetries in so-called T-odd observables, but we argue that such asymmetries also lead to a wider distribution of those observables. We look at a final state where a sneutrino decays to a lepton, two jets, and missing transverse momentum at the Future Circular Collider operating in hadron-hadron mode at 100 TeV and with a luminosity of 3??ab-1. In order to exclude the ???? conserving scenario we need to improve traditional analysis by introducing boosted decision trees using both standard kinematic variables and T-odd observables and we need ??' boson not too much above current bounds as a portal to produce sneutrinos efficiently.

  • 20. Graphitic-carbon nitride immobilized Schiff base Palladium(II): Highly efficient electrocatalyst for hydrogen evolution reaction and density functional theory calculations

    Aravind R Nesaragi., Sumanth Dongre S., R Geetha Balakrishna., Siddappa A Patil., Shwetharani R

    Journal, International Journal of Hydrogen Energy, 2025, Quartile: Q1, DOI Link, View abstract ⏷

    Utilizing renewable sources of energy to produce hydrogen by electrocatalytic water splitting has emerged as an achievable answer to the issues associated with fossil fuels. Designing an efficient electrocatalyst for hydrogen evolution reaction (HER) is an important research area and it is essential to develop the catalyst that is electrocatalytically active, stable and economical to overcome the use of high-cost Pt for HER reaction. In this regard, we have synthesized a novel graphitic carbon nitride-based Schiff base modified silane linked palladium (II) nanocatalyst (g-C3N4-Scb@Pd). The g-C3N4-Scb@Pd evaluated for electrocatalytic hydrogen evolution reaction showed excellent catalytic activity exhibiting lowest overpotential of 40.3 mV at 10 mA/cm2 compared to its other counterparts such as g-C3N4-Pd and g-C3N4. The enhanced activity of g-C3N4-Scb@Pd can be ascribed to higher tendency for charge transfer contributed by Schiff base modified silane bonding between Pd and g-C3N4 forming efficient pathway for improved electron migration in addition to synergistic effect of Pd and g-C3N4. Further, the DFT analysis identifies the active sites, electronic structures and analyses the underlying phenomena to elucidate the possible reason for improving the HER performance from g-C3N4 towards Pd@g-C3N4. This work introduces a new approach for designing and engineering the g-C3N4 based efficient electrocatalysts