Materials with nonlinear optical (NLO) properties have significant applications in different fields, including nuclear science, biophysics, medicine, chemical dynamics, solid physics, materials science and surface interface applications. Quinoline and carbazole, owing to their electron-deficient and electron-rich character respectively, play a role in charge transfer applications in optoelectronics. Therefore, an attempt has been made herein to explore quinoline–carbazole based novel materials with highly nonlinear optical properties. Structural tailoring has been made at the donor and acceptor units of two recently synthesized quinoline–carbazole molecules (Q1, Q2) and acceptor–donor–π–acceptor (A–D–π–A) and donor–acceptor–donor–π–acceptor (D–A–D–π–A) type novel molecules Q1D1–Q1D3 and Q2D2–Q2D3 have been quantum chemically designed, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations are performed to process the impact of acceptor and donor units on photophysical, electronic and NLO properties of selected molecules. The λ_max values (321 and 319 nm) for Q1 and Q2 in DSMO were in good agreement with the experimental values (326 and 323 nm). The largest shift in absorption maximum is displayed by Q1D2 (436 nm). The designed compounds (Q1D3–Q2D3) express absorption spectra with an increased border and with a reduced band gap compared to the parent compounds (Q1 and Q2). Natural bond orbital (NBO) investigations showed that the extended hyper conjugation and strong intramolecular interaction play significant roles in stabilising these systems. All molecules expressed significant NLO responses. A large value of β_tot was elevated in Q1D2 (23 885.90 a.u.). This theoretical framework reveals the NLO response properties of novel quinoline–carbazole derivatives that can be significant for their use in advanced applications.

Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl₂) on pure and copper-decorated B₁₂N₁₂ (Cu–BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B₁₂N₁₂ results in two optimized geometries, named [email protected]₆₆ and [email protected]₆₄, with adsorption energies of −193.81 and −198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl₂ on pure BN nanocages are −9.30, −6.90, and −3.70 kJ/mol in G1, G2, and G3 geometries, respectively, whereas the interaction energies of COCl₂ on copper-decorated BN are −1.66 and −16.95 kJ/mol for B1 and B2, respectively. To examine the changes in the properties of pure and Cu–BN nanocages, geometric parameters, dipole moment, Q_NBO, frontier molecular orbitals, and partial density of states (PDOS) are analyzed to comprehensively illustrate the interaction mechanism. The results of these parameters reveal that COCl₂ binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl₂–Cu–BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.

To address the increasing demand of efficient photovoltaic compounds for modern hi-tech applications, efforts have been made herein to design and explore triazatruxene-based novel donor materials with greater efficiencies. Five new molecules, namely M1–M5, were designed by structural modification of acceptor moiety (rhodanine-3-acetic acid) of well known experimentally synthesized JY05 dye (reference R), and their optoelectronic properties are evaluated to be used as donor molecules in organic solar cells. In these molecules M1–M5, triazatruxene acts as a donor unit and benzene spaced different end-capped moieties including 2-(4-(dicyanomethylene)-2-thioxothiazolidin-3-yl)acetic acid (A1), (E)-2-(4-(1-cyano-2-methoxy-2-oxoethylidene)-2-thioxothiazolidin-3-yl)acetic acid (A2), (Z)-2-(3′-ethyl-4′-oxo-2,2′-dithioxo-3′,4′-dihydro-2′H,5H-[4,5′-bithiazolylidene]-3(2H)-yl)acetic acid (A3), (Z)-2-(4′-(dicyano-methylene)-3′-ethyl-2,2′-dithioxo-3′,4′-dihydro-2′H,5H-[4,5′-bithiazol-ylidene]-3(2H)-yl)acetic acid (A4) and 2-((4Z,4′E)-4′-(1-cyano-2-methoxy-2-oxoethylidene)-3′-ethyl-2,2′-dithioxo-3′,4′-dihydro-2′H,5H-[4,5′-bithiazolylidene]-3(2H)-yl)acetic acid (A5) respectively, as acceptor units. The electronic, photophysical and photovoltaic properties of the designed molecules M1–M5 have been compared with reference molecule R. All designed molecules exhibit reduced energy gap in the region of 1.464–2.008 eV as compared to reference molecule (2.509 eV). Frontier molecular orbital (FMO) surfaces confirm the transfer of charge from donor to acceptor units. All designed molecules M1–M5 exhibited an absorption spectrum in the visible region and they were broader as compared to that of reference R. Especially, M5 with highest λ_max value 649.26 nm and lowest transition energy value 1.90 eV was accredited to the strong electron withdrawing end-capped acceptor moiety A5. The highest value of open circuit voltage (V_oc) 1.02 eV with respect to HOMO_donor–LUMO_BTP-4Cl was shown by M5 among all investigated molecules which was 0.15 V larger than reference molecule R. The designed molecule M5 is proven to be the best candidate for both electron and hole transport mobilities due to its smallest λ_e (0.0212 eV) and λ_h (0.0062 eV) values among all studied molecules.

The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites are comprehensively studied through quantum mechanical methods. Geometries of these clusters are optimized with the well-calibrated Minnesota functional M06-2X. The adsorption energies calculated at the M06-2X/LANL2DZ level show better agreement with those calculated from MP2/ANO-RCC-VDZP. Two different representative models for graphene, coronene and hexabenzocoronene, are used. The adsorption energies analysis reveals that the interaction energies increase with the size of the adsorbed cluster. However, for Pd_n/hexabenzocoronene, the interaction energies show a sudden drop at Pd₈/hexabenzocoronene. The difference in behavior between the interaction energies of Pd_n/hexabenzocoronene and Pd_n/coronene is attributed to the edge effect present in coronene. The electronic properties, including highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), Fermi level, molecular electrostatic potential (MEP), dipole moment, vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness (η), softness (S) and chemical potential (μ) are studied. The VIP and VEA reveal that Pd_n/coronene clusters are stable in nature with the least reactivity. The HOMO–LUMO energy gaps are reduced with the increase in cluster size. The electronic properties show irregular trends, where the most favorable electronic properties are obtained for Pd₇/coronene and Pd₁₀/coronene.