Engineering hyperpolarizable coinage metal-functionalized P-flowers for next-generation photonic devices

Area of Science:

• Materials Science
• Computational Chemistry
• Optoelectronics

Background:

• Growing demand for advanced optoelectronic technologies necessitates efficient nonlinear optical (NLO) materials.
• P-flower complexes (CPF) offer a π-conjugated scaffold for material design.

Purpose of the Study:

• To design and evaluate coinage-metal-functionalized P-flower complexes (M@CPF) for NLO applications.
• To investigate the impact of Cu, Ag, and Au incorporation on the electronic and NLO properties of CPF.

Main Methods:

• Density functional theory (DFT)-based computational framework.
• Evaluation of static and frequency-dependent NLO properties (polarizability, hyperpolarizability).
• UV-vis-Near-Infrared (NIR) spectroscopy analysis.

Main Results:

• Coinage metal incorporation significantly modifies electronic structure via metal-to-framework charge transfer.
• All M@CPF complexes show enhanced polarizability and hyperpolarizability compared to pristine CPF.
• Ag@CPF exhibits the highest static first hyperpolarizability (17.76 times pristine CPF); Au@CPF shows exceptional dynamic NLO response.

Conclusions:

• Coinage-metal-functionalized P-flower architectures are promising candidates for next-generation NLO and optoelectronic devices.
• Metal functionalization effectively tunes electronic and NLO properties for enhanced performance.