Enhanced nonlinear optical properties of Triaza nanostructure through alkali metals decoration: A DFT Study
Year: 2026
Type: article
Abstract: In this study, the interaction of alkali metals Li, Na and K with the Triaza nanostructure was investigated using density functional theory calculations in the gas phase and solvent medium, and the effect of the type and position of the metal on stability, electronic structure, metal-framework interactions and nonlinear optical properties was evaluated. The results showed that the adsorption of alkali metals causes a significant change in the electronic structure of Triaza and reduces the HOMO–LUMO gap from 4.30 eV for pristine Triaza to the range 0.55–1.75 eV in the gas phase and 1.49–1.62 eV in the solvent medium. TDOS/PDOS analysis confirmed the formation of new states in the frontier region. NBO analysis showed that the metal atoms have a significant positive charge and the electron density transfer from the metal to the framework occurs; Also, the E 2 , QTAIM and NCI–RDG analysis showed that the nature and intensity of the interaction depended significantly on the type and position of the metal. Adsorption of metals also significantly changed the NLO response; so that β 0 increased from 41.40 a.u. for pristine Triaza to a maximum of 594478.78 a.u. for structure A in the gas phase, while the values in the solvent medium were limited to 2147.00–3426.86 a.u. TD-DFT analysis showed that the low-energy transitions in structures A, E and I are associated with energies 1.77, 1.84 and 1.63 eV and shift to the visible region. NTO analysis also showed that the presence of alkali metals changes the nature and spatial distribution of the electronic excitations. These results indicate that simultaneous tuning of the metal type and position can be an effective method for engineering the electronic and NLO properties of the Triaza framework.
Source: Chemical Physics Impact
Institutions: Payame Noor University, Farhangian University
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,520
OpenAlex ID: W7223375931