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The computational simulations of nonlinear optical (NLO) characteristics of silver (Ag) and alkaline earth metals (Be, Mg, and Ca) doped 15-crown-5 (15C5) complexes are the focus of this research. By accurately grabbing hypothetical computations, DFT and TD-DFT approached in-depth characterization of M(Ag@15C5) where (M = Be, Mg, and Ca) is achieved using WB97XD functional along with LANL2DZ basis set. The consequences of different analyses like FMOs (frontier molecular orbitals), hyperpolarizabilities, DOS (density of states), interaction energy (Eint), absorption maximum (λ max), dipole moment (μ ), TDM (transition density matrix), EDDM (electron density distribution map), electrostatic potential (ESP), and electrical conductivity (σ ) were investigated for pure surface 15C5 and all the doped complexes. NCI analysis was performed to study the nature of interaction between surface and dopants. The doping method for all complexes admirably improved charge transfer properties like enhanced λ max lie in the range of 332–491 nm with narrowing band gap (Eg) in the range of 3.28–3.78 eV in comparison to pure 15C5 with Eg of 4.76 eV and 132 nm λ max. Complexes Be(Ag@15C5), Mg(Ag@15C5), and Ca(Ag@15C5) showed a significant increase in linear polarizability (α o) and first hyperpolarizability ( β o ) due to the lowest excitation energies of these complexes as compared to pure 15C5. All these outcomes of mentioned systems revealed that these complexes can be used as efficient and promising NLO materials. [ABSTRACT FROM AUTHOR]

This study explores the nonlinear optical (NLO) properties of hexamine (HMT) doped with transition metals scandium (Sc) and titanium (Ti), exhibiting enhanced NLO responses for advanced photonic devices. Employing ωB97XD functional for optimization and calculations, the study examines geometric parameters, electronic excitation, exciton binding energy (Eb), and vertical ionization energy (VIE) using DFT and TD-DFT. High VIE (3.25 to 4.52 eV) indicates enhanced stability in doped systems. The HOMO-LUMO gap decreases from 10.69 eV in pure HMT to 3.30 to 4.85 eV in the designed systems. These systems exhibit thermodynamic stability with binding energies 3.51 to 4.27 kcal/mol, and Ti-HMT-Ti being the most stable. A two-level approximation method is utilized to determine linear polarizability and nonlinear first and second hyperpolarizability (αstatic, βstatic, γstatic), which exhibits the highest γstatic (6546.63 au) value of Sc-HMT-Sc. Orbital transitions, charge distribution, electrophilicity, and nucleophilicity are examined using TDM, EDDM, and ESP, respectively. PDOS and TDOS provide insights into HOMO-LUMO gap reduction, NCI identifies the weak interactions and broadened and red-shifted UV absorption spectra, all are in the favour of NLO response of designed complexes. So, these materials show exceptional NLO properties and promising for optoelectronic applications. [ABSTRACT FROM AUTHOR]

The quest for nonlinear optical (NLO) crystals, which are essential for future optical understanding, detailed evaluations, and present laser gadgets, is a prominent concern in the materials investigation. In this systematic analytical evaluation, the optical, electrical, and nonlinear optical (NLO) parameters of 26Adamanzne which was doped endohedrally with alkaline earth and exohedrally with alkali metals, resulted with nine electron-rich complexes Mº(26ADZ)M (where (Mº = Be, Mg, Ca) and (M = Li, K, Na)), were designed. Geometrical, thermodynamic, and electronic computations executed through density functional theory (DFT) and 6-31G (d,p) basis set. All metals doped 26ADZ are within the range of effective NLO materials such as a lowered band gap in the range of 6.22–3.86 eV which was very higher in case of pure surface. At the same level of theory, transition density matrix (TDM), non-covalent interaction analysis (NCI), and electron density distribution map (EDDM) were carried out. The NBO analysis anticipated the charge transfer between donor and acceptor moieties. Computational investigations like binding energy (Eb), interaction energy, and vertical ionization potential confirm the high stability of the proposed complexes. The UV-visible assessment reveals that all complexes are transparent in the ultraviolet range and have maximum absorptivity up to 1009 nm (visible and NIR range). Doping techniques in all complexes profoundly impacted the oscillator strength and dipole moment, leading to an escalating value of hyperpolarizability βtot up to 421.042 × 10−30 esu. The optical efficiency of proposed complexes is approximated by using the value of isotropic linear polarizability (αiso) which is boosted from 2.538 × 10−30 to 8.665 × 10−23 esu. The strong optical response of Mº(26ADZ)M suggests its potential as a promising candidate for nonlinear optics, paving the way for synthesizing additional materials with practical applications in optoelectronics. [ABSTRACT FROM AUTHOR]