Javed Iqbal

Background: Carbon nitride (C6N8) holds promise as a two-dimensional nanomaterial for chemical sensing because of its advantageous electronic properties, high surface area, and structural stability. Method: The suitability of C6N8 for the adsorptive sensing of sulphur mustard (C4H8Cl2S) and minoxidil (C9H15N5O) was investigated using density functional theory calculations at the B3LYP/6-31G(d,p) level. The sensing mechanism and adsorption behavior were explored through interaction energy calculations and frontier molecular orbital, density of states, natural bond orbital (NBO), molecular electrostatic potential mapping, electron localization function (ELF), quantum theory of atoms in molecules (QTAIM), and noncovalent interaction (NCI) analyses. Results: The calculated adsorption energies of sulphur mustard and minoxidil (−30.39 and −85.34 kJ mol−1, respectively) indicated favorable adsorption, with minoxidil exhibiting stronger interactions with the C6N8 surface. Upon the adsorption of sulphur mustard and minoxidil, the bandgap of C6N8 decreased from 4.206 to 4.007 and 3.067 eV, respectively. Charge transfer between the adsorbates and sensing surface, together with hydrogen bonding, van der Waals interactions, and steric effects, was confirmed by NBO, NCI, ELF, and QTAIM analyses. Conclusion: C6N8 exhibits excellent sensitivity toward both analytes and can serve as a promising sensing platform for the detection of hazardous sulphur-containing pollutants and pharmaceutical contaminants. The results provide valuable theoretical insights for the development of advanced nanosensor technologies.

This study aim at designing five hole‐transporting materials ( OHM1 , OHM2, OHM3, OHM4 , and OHM5 ) based on N2, N2, N7, N7‐tetrakis(4‐methoxyphenyl)‐9‐(4‐(10‐(Octyloxy) phenyl)‐9H‐carbazole‐2,7‐diamine ( OHR ) is integrated with thiophene‐linked end‐capped acceptors. DFT calculations are utilized to assess electronic behavior and photovoltaic performance of the proposed HTMs. Designed HTMs have better structural planarity, lower HOMO levels, higher solubility in solution, and narrower energy gaps (Eg) than OHR, which facilitates efficient hole extraction for solution‐processing purposes. These aspects result in improved performance of the perovskite layer, leading to elevated open‐circuit voltages from 0.81 V( OHR ) to 0.98 V in studied HTMs. The PSCs also exhibit improved hole mobility, as evident by hole charge transfer integral values between 0.25 eV and 0.30 eV in comparison with OHR (0.22 eV). Numerical simulations indicate that rod‐like molecules OHM1‐OHM5 have achieved power conversion efficiency rates from 20.92% to 21.38% accompanied by fill factors from 87% to 88% surpassing reference molecule OHR (17.45% and 86%) at all points. The OHM1‐OHM5 molecules show great potential as high‐performance HTMs for PSC applications with excellent prospects for commercial use in solar power systems.

Zeolites are porous aluminosilicate crystalline materials that are widely used for the adsorption of volatile organic compounds (VOCs). The synthesis of zeolites without organic structure-directing agents (OSDAs) is attractive because of its low cost and environmental friendliness. In this study, analcime and the ZSM-5 zeolite were synthesized from natural diatomite under OSDA-free conditions through different crystallization routes. Analcime was prepared by regulating the hydrothermal conditions, while the ZSM-5 zeolite was synthesized by combining hydrothermal condition regulation with seed-induced crystallization. Hydrochloric acid modification was further used to improve the pore structures and adsorption properties of the zeolites. The optimum acid treatment conditions were 1.0 mol·L⁻¹ HCl for analcime and 0.5 mol·L⁻¹ HCl for the ZSM-5 zeolite. After acid modification, the specific surface area and pore volume of analcime increased to 271.7 m²·g⁻¹ and 0.130 cm³·g⁻¹, respectively, and its tolune adsorption capacity increased from 18.3 mg·g⁻¹ to 23.2 mg·g⁻¹, corresponding to a 26.6% improvement. For the ZSM-5 zeolite, the optimal modified sample showed a specific surface area of 307.9 m²·g⁻¹, a pore volume of 0.172 cm³·g⁻¹, and a toluene adsorption capacity of 65.4 mg·g⁻¹, which was 5.5% higher than that of the unmodified sample. Adsorption kinetic analysis indicated that pore diffusion played an important role in toluene adsorption, while acid modification introduced additional acid sites that contributed to chemisorption. Overall, the ZSM-5 zeolite showed a higher adsorption capacity than analcime because of its larger surface area, higher pore volume, and more accessible adsorption sites. This study provides a low-cost and environmentally friendly route for preparing diatomite-derived zeolite adsorbents for VOC removal.

A series of five thiophene bridged carbazole based molecules was designed by structural engineering of the reference molecule dibenzothiophene-dioxide (DBTO) using an acceptor alteration strategy. A density functional theory (DFT) investigation was conducted at the selected DFT functional B3LYP/6-31G (d, p) to evaluate optical and electronic properties of the reference (DBTO) and all designed molecules (DBTO-1 to DBTO-5). Several important characteristics, i.e., band gap (Eg), transition density matrix (TDM) analysis, dipole moment (µ), density of states (DOS) analysis, reorganization energies and open circuit voltage (VOC) were investigated. All the newly drafted molecules show higher maximum absorption (λmax) values in solvent (Dichloromethane) ranging from 386 nm to 457 nm when compared to the reference DBTO (276 nm). Notably, these molecules display increased VOC values and better alignment of energy levels with perovskite materials. Lower reorganization energies for the electron (0.0227912–0.0250713 eV) as compared to DBTO (0.0404330 eV) reveal that the newly devised molecules display higher electron mobility rates, and hence, these small molecules can be used as proficient donor materials in high-performance organic solar cells (OSCs) and better hole transport materials (HTMs) for possible application in perovskite solar cells.

In this comprehensive investigation, we present an integrated computational and experimental study of a series of metal-doped supramolecular PDI(β-ala)-GMP complexes using Ag(I)/Co(II)/Zn(II) as central metal ions. The supramolecular assemblies were critically analyzed in terms of optoelectronic properties and electronic behaviors. High-order computational studies, such as noncovalent interaction (NCI) and reduced density gradient (RDG) isosurface mapping, electron density difference maps (EDDM), Hirschfeld surface analysis, and frontier molecular orbital (FMO) theory, gave a more in-depth insight into the electronic structure, charge transfer, and the intermolecular interactions. Additionally, stability indices, natural bond order (NBO) analysis, dipole moment measurements, and full optoelectronic property calculations were done to rationalize structure-property relationships. The formation and stability of the metal-doped supramolecular architectures were experimentally validated by the use of spectroscopic (ultraviolet-visible (UV-vis), Fourier transform infrared (FTIR), and nuclear magnetic resonance (NMR)) and structural (PXRD) methods. It is important to note that Zn₂PDI(GMP)₂(H₂O)₄ complex exhibited a better electronic delocalization and strong intermolecular interactions, thereby making it one of the most promising products in the next-generation photonic and optoelectronic applications. This work provides the design principles of engineering supramolecular materials with the desired optoelectronic properties that lie between computational predictions and experimental assembly.

This study reports fast, efficient, and selective removal of Alizarin Red S dye from water using recyclable sugar-capped magnetite nanoparticles (SMNPs), highlighting their potential use for large-scale and cost-effective wastewater treatment.