Journals
2026 EN
Priya Himani · Paranjothy Manikandan
ABSTRACT Nitroimidazoles represent an important class of compounds due to their distinct biological activities and potential therapeutic applications. Among them, 2‐nitroimidazole (2‐NI) is known for its radiosensitizing effects in radiation therapy, while 4‐nitroimidazole (4‐NI) exhibits notable antimicrobial activity. Despite their significance, the fragmentation chemistry of nitroimidazole ions remains poorly understood. In this study, the fragmentation behavior of protonated and deprotonated 2‐NI and 4‐NI ions was investigated using electronic structure calculations combined with direct dynamics simulations under collision‐induced dissociation (CID) conditions. All dynamics simulations were performed at the density functional M06‐2X/6‐31+G* level of theory. Ion activation was modeled through collisions with an Ar atom, and the resulting fragment ions were thoroughly analyzed. The simulations revealed a wide variety of dissociation pathways and product ions. Notably, the CID trajectories were dominated by a direct, non‐statistical shattering mechanism, leading to deviations from experimental fragmentation patterns. To account for these differences, statistical unimolecular dissociation simulations were also conducted at fixed total energies. The resulting product branching ratios showed improved agreement with experimental observations, offering deeper insight into the underlying dissociation mechanisms.
Journals
2026 EN
Alnahhal Ahmed Issa · Plesz Balázs
ABSTRACT Due to environmental dynamic variability, spectral fluctuations arise in the incident photon flux, leading solar cells to operate under diverse spectral regimes with distinct carrier generation characteristics. As the conventional single‐diode model (SDM) neglects spectral dependency, this study extends the SDM of the PV cell with spectral sensitivity by incorporating wavelength‐dependent photogenerated current. Three semiconductor materials, including Si, GaAs, and Ge, are investigated under both ideal and realistic operating conditions, using an SDM‐based representation implemented in MATLAB/Simulink under AM0 and AM1.5G solar spectra. The findings demonstrate how different spectral behaviors influence the output characteristics of each solar cell, even when their theoretical Shockley–Queisser limits are nearly identical. Accordingly, a new analytical metric of wavelength‐based efficiency is introduced, providing a deeper understanding beyond standard efficiency calculations. This metric enables the evaluation of the overall efficiency under varying solar spectra. The proposed concept provides valuable insights into how semiconductor materials and spectral responses influence solar cell efficiency. Furthermore, it offers practical guidance for optimizing solar cell designs and selecting materials for specific applications.
Journals
2026 EN
Agrawal Sonal · Dandeliya Sushmita · Srivastava Anurag
+1 more
ABSTRACT Remarkable properties of 2D silicene have made it a potential future nanoscale interconnect, required for next‐generation electronic devices. In this present work, a comprehensive density‐functional theory (DFT) and non‐equilibrium Green's function (NEGF) approaches have been implemented to analyse the the impact of P ‐type (Boron, Aluminium) and N‐type (Nitrogen, Phosphorus) doping in zigzag silicene nanoribbons (ZSiNRs), focusing on their structural stability, electronic characteristics, and transport properties along with dynamical parameters and device‐level metrics, including signal delay, power–delay product, and maximum frequency of operation (MFOO). Out of six possible doping sites, edge‐site doping is found to be energetically favorable, with N‐doped ZSiNRs exhibiting the highest thermodynamic stability. Electronic structure analyses show enhanced metallicity upon doping, while transport calculations indicate distinct doping‐dependent behavior. B‐doped ZSiNRs exhibit the lowest delay and MFOO, suggesting reduced signal delay, whereas N‐doped ZSiNRs demonstrate improved thermodynamic stability with linear current–voltage ( I – V ) characteristic, low delay, and high MFOO, making them potential candidates for the interconnect applications.
Journals
2026 EN
Li AiQian · Li HuiFang · Ren Jun
+6 more
Abstract Transition metal‐boron (TM‐B) clusters have emerged as a frontier in materials science, garnering extensive attention due to their unique bonding configurations and potential applications in catalysis, electronics, and nanotechnology. Despite the progress in single‐atom doping studies, the systematic exploration of dual TM doping remains limited, particularly regarding the synergistic effects on structural dynamics and electronic properties. This work employs density functional theory (DFT) calculations to investigate the geometric structures, electronic characteristics, and bonding mechanisms of B n − ( n = 5, 7) clusters co‐doped with homometallic diatomic pairs of Ni 2 , Cu 2 , or Zn 2 . The results reveal that dual TM doping induces significant charge transfer from TM atoms to boron frameworks, with boron atoms serving as critical scaffolds for orbital hybridization. Notably, the B ring in Ni 2 B 7 − exhibits aromaticity, while Zn 2 B 7 − demonstrates exceptional molecular rheological behavior at room temperature, positioning it as a promising candidate for molecular motor design. This study not only uncovers the distinct synergistic effects of dual TM doping but also provides a theoretical framework for rationally designing functional TM‐B materials with tailored properties.
Journals
2026 EN
Rafiq Qaiser · Azam Sikander · Alsubaie Nahaa Eid
+1 more
ABSTRACT We investigate how gold (Au) adsorption modifies the electronic and optical properties of a 2D SnC monolayer using first‐principles density functional theory (DFT). Structural optimization and electronic calculations are carried out within the FP‐LAPW method using GGA+U and spin–orbit coupling. Pristine SnC shows an indirect bandgap of ≈1.07 eV and a direct gap of ≈1.77 eV. When Au is adsorbed at either the top (T) or bridge (B) site, the bandgap disappears and the system becomes metallic. The adsorption energies, −2.41 eV (T‐site) and −2.68 eV (B‐site), indicate that both sites are thermodynamically stable, with the B‐site slightly more favorable. Optical calculations show clear signatures of metallic behavior. The static dielectric constants are about 16.0 (T‐site) and 15.0 (B‐site), and the corresponding static refractive indices are roughly 3.5 and 3.2. Strong hybridization near the Fermi level enhances optical activity, producing high absorption coefficients of the order of 10⁵ cm −1 in the ultraviolet region. Reflectivity spectra and the energy‐loss function further confirm the presence of free‐carrier features, with plasmon peaks near 0.92 eV (T‐site) and 0.91 eV (B‐site). Overall, Au adsorption strongly alters the semiconducting nature of SnC and produces a metallic optical response. These results highlight the potential of Au/SnC heterostructures for optoelectronic and plasmonic applications, including photodetectors, light‐emitting devices, solar‐energy components, and UV–protective coatings.
Journals
2026 EN
Mahmud Shuaib · Islam Md. Mainol · Hossain Md. Mukter
+2 more
ABSTRACT In response to pressing environmental priorities, the development of nontoxic and stable alternatives to lead‐based Perovskite solar cells is critical. This study focuses on Cs 2 AuScI 6 , a lead‐free Perovskite, as a promising photovoltaic material. Through density functional theory (DFT) calculations using Wien2k, a bandgap of 1.30 eV is revealed, with Au‐ d and Sc‐ d orbitals playing key roles in electronic properties and Au atoms dominating charge distribution. The material exhibits visible absorption peaks of the 10 5 order, indicating its potential for solar applications. Conducted by DFT, 36 configurations combining various electron transport layers and hole transport layers (HTLs) are investigated. Copper Barium Tin Sulfide (CBTS) is identified as the optimal HTL due to its alignment with the absorber material. Five standout device architectures of ITO/WS 2 /Cs 2 AuScI 6 /CBTS/Ni, ITO/ZnO/Cs 2 AuScI 6 /CBTS/Ni, ITO/TiO 2 /Cs 2 AuScI 6 /CBTS/Ni, ITO/PCBM/Cs 2 AuScI 6 /CBTS/Ni, and ITO/IGZO/Cs 2 AuScI 6 /CBTS/Ni (Where ITO means Indium Tin Oxide) achieved exceptional power conversion efficiencies of 31.48%, 31.46%, 29.44%, 28.75%, and 31.82%, respectively, surpassing the 18.61% efficiency of the ITO/C 60 /Cs 2 AuScI 6 /CBTS/Ni structure. The study further examines practical performance factors, including resistances, temperature effects, current–voltage ( J – V ) characteristics, and quantum efficiency, thereby enhancing its real‐world applicability. These findings highlight the potential of Cs 2 AuScI 6 as a nontoxic, inorganic alternative for perovskite solar technology, contributing to the sustainable development of photovoltaics.
Journals
2026 EN
Pandey Madhu · Bhat Ummar · Johari Priya
ABSTRACT MAX phases, a unique class of layered ternary carbides and nitrides, have recently attracted considerable attention owing to their exceptional combination of metallic and ceramic properties, including high electronic conductivity, excellent structural integrity, and resistance to chemical degradation. These attributes translate into promising electrochemical characteristics such as high specific capacity, superior rate capability, and extended cycling stability making them attractive candidates for next‐generation energy storage devices. Despite these advantageous traits, their potential application as anode materials, particularly for magnesium‐ion (Mg‐ion) batteries remains under explored, unlike the extensively studied MXenes. Herein, we present an ab initio approach to comprehensively investigate the 2‐1‐1 MAX phases. Specifically, we focus on carbides,M 2 SC ${\rm M}_{2}{\rm SC}$ where M represents elements such as V, Ti, Nb, Hf and Zr for their potential as anode in the Mg‐ion batteries. We delve into the intricate process of magnesium atom insertion within the 2‐1‐1 MAX phases. The optimal Mg atom insertion sites have been identified to assess the magnesium storage mechanism inM 2 SC ${\rm M}_{2}{\rm SC}$ . Among the investigated candidates,V 2 SC ${\rm V}_{2}{\rm SC}$ exhibits the lowest Mg insertion energy (–0.25 to –0.17 eV), indicating facile and stable Mg incorporation. The calculated open‐circuit voltage lies in the remarkably low range of 0.02–0.03 V, and the theoretical capacity reaches up to 367mAh · g ${\rm mAh}{\rm g}$− 1 $^{-1}$ forMg 1 V ${\rm Mg}_{1}{\rm V}$2 SC $_{2}{\rm SC}$ . Volume expansion upon full magnesiation is moderate ( ∼ $\sim$ 47%), suggesting mechanical robustness during cycling. In addition, both the pristine and magnesiated systems exhibit thermal and dynamical stability, as evidenced by ab initio molecular dynamics (AIMD) simulations and the absence of imaginary modes in the phonon dispersion curves. The Mg‐ion diffusion barrier, obtained from climbing‐image nudged elastic band (CI‐NEB) calculations, is 1.18 eV for the most favorable migration path. Overall, our findings positionV 2 SC ${\rm V}_{2}{\rm SC}$ in particular as promising anode candidates for Mg‐ion batteries, offering a balanced combination of structural stability, low operating voltage, and competitive storage capacity. These results open a pathway for expanding MAX phase applications beyond lithium‐ion systems toward sustainable, multivalent energy storage technologies.
Journals
2026 EN
Manzoor Sidra · Abbas Faheem · Ishaq Muhammad
+5 more
ABSTRACT The stability, effectiveness, and versatility of perovskite solar cells (PSCs) can only be improved with advanced solar materials, opening the door for future‐oriented green energy solutions. In this study, eight recently developed anthracene‐based triphenylamine hole transporting layers, HTLs, (PEH‐S1‐PEH‐S8), derived from the PEH‐R core with thiophene and acceptor substitutions, are systematically investigated using DFT and TD‐DFT calculations at B3LYP/6‐31G** level. These HTL materials' optical, electrical, and charge‐transport characteristics are thoroughly evaluated to understand the structure‐property relationship. The PEH‐S7 molecule facilitates the efficient transfer of electronic densities from HOMO to LUMO by elucidating the maximum absorbance at 730 nm, the highest oscillator frequency (f = 1.687), the greatest light harvesting efficacy (LHE = 0.979), and the highest electron affinity (EA = 2.96 eV) in tetrahydrofuran (THF) solvent with the highest open circuit voltage (V oc = 1.38 V). This also showed higher solar efficiency (19.89%) than commercial spiro‐OMeTAD. Comparing PEH‐S1‐PEH‐S8 to the PEH‐R, it is discovered that their electron and hole mobilities are higher. These findings show that the energy levels, reorganization energies, optical and charge‐transport properties of HTL materials can be successfully tuned by strategic peripheral substitution with thiophene and electron‐acceptor groups, thereby guiding the design of future high‐performance PSCs and practical device applications.
Journals
2026 EN
Matarneh Khaled · Abubaker Ahmad A. · Yashkun Ubaidullah
+3 more
ABSTRACT This numerical study investigates dual solution branches of sodium alginate‐based hybrid nanofluid flow over exponentially stretching and shrinking surfaces. Main objective is to analyze how solid volume fraction affects stretching and shrinking behavior, and to evaluate variations in skin friction coefficient and heat transfer rate under suction and permeability effects. Additionally, influences of permeability, magnetic field strength, and viscous dissipation on velocity and temperature profiles of hybrid nanofluid are thoroughly examined. By applying an exponential similarity transformation, governing partial differential equations are reduced to ordinary differential equations. These transformed equations are solved numerically using the three‐stage Lobatto III‐A formula via MATLAB's bvp4c solver. Results confirm the presence of dual (non‐unique) solutions within specific parameter ranges, with non‐uniqueness arising as controlling parameters approach critical suction or shrinking limits. An increase in permeability parameter decreases heat transfer and skin friction for the upper branch, while a similar decreasing trend is noted for the lower branch. Temperature gradients reduce with higher permeability, whereas higher Eckert numbers amplify thermal effects. Increasing copper nanoparticle volume fraction suppresses heat transfer for the upper branch but enhances it for the lower branch. Overall, findings offer valuable insights for optimizing fluid flow and thermal management in engineering applications.
Journals
2026 EN
Varughese Jibin K. · Jose Jisna · AlAsmari Abdullah F.
+4 more
ABSTRACT Andrographolide is a bicyclic diterpenoid lactone that has garnered considerable interest for its potential therapeutic applications, particularly in anticancer effects. Cyclin‐dependent kinases (CDKs), especially CDK2 and its regulatory subunits, are dysregulated in many human cancers, and emerging evidence suggests that CDK2 inhibition induces antitumor activity. This study provides a comprehensive analysis of the electronic structure and topology of three distinct andrographolide derivatives (AG‐OH, AG‐NO 2 , and AG‐Cl) to assess their efficacy as inhibitors of CDK2. Density functional theory (DFT) calculations are utilized to examine frontier molecular orbitals (FMOs), electrostatic potential (ESP) surfaces, and natural bond orbital (NBO) interactions, yielding detailed insights into their reactivity, electronic distributions, and intramolecular charge transfer properties. The reduced density gradient (RDG) and non‐covalent interaction analyses elucidated critical stabilization regions and interaction intensities among the derivatives. ADMET calculations demonstrated that all derivatives adhered to Lipinski's rule of five and exhibited advantageous pharmacokinetic characteristics, including moderate lipophilicity (Consensus LogP 2.58–4.06) and acceptable polarity (TPSA 86.99–132.81 Å 2 ), indicating their potential as CDK2 inhibitors. Molecular docking studies demonstrated robust binding affinities in the range −9.2–−10.2 kcal/mol, later validated by molecular dynamics (MD) simulations, where the RMSD remained stable approximately at 0.2 nm. Calculations of binding free energy using MM‐GBSA confirmed the strong and stable nature of the complex, with binding energy values ranging from −26.54 to −39.70 kcal/mol, exhibiting significantly favorable energetics. Our thorough computational analysis identifies andrographolides as potential CDK2 inhibitors, providing valuable insights for future experimental validation and potential development as anticancer agents.