Influence of conjugated structure for tunable molecular plasmons in peropyrene and its derivatives

TL;DR

This study uses first-principles calculations to explore how conjugated structures and doping influence plasmonic excitations in peropyrene derivatives, revealing pathways to tune molecular plasmonic properties for device applications.

Contribution

It provides new insights into the effect of conjugated structures and doping on molecular plasmonic excitations using advanced computational methods.

Findings

Conjugated structures affect electron oscillation modes and field enhancement.

Doping alters conjugated structures, tuning plasmonic resonance.

Results suggest potential for designing tunable molecular plasmonic devices.

Abstract

Advances in research have sparked an increasing curiosity in understanding the plasmonic excitation properties of molecular-scale systems. Polycyclic aromatic hydrocarbons, as the fundamental building blocks of graphene, have been documented to possess plasmonic properties through experimental observations, making them prime candidates for investigation. By doping different elements, the conjugated structure of the molecule can be altered. In this study, the plasmonic excitation properties influenced by conjugated structures in peropyrene and its derivatives are investigated through first-principles calculations that combine the plasmonicity index, generalized plasmonicity index and transition contribution maps. For molecular plasmonic excitation, the conjugated structure can influence the oscillation modes of valence electrons, which is pivotal in yielding distinct field enhancement characteristics. Furthermore, charge doping can lead to a certain degree of alteration in the conjugated structures, and the doping of elements will result in varying degrees of such alteration, thereby initiating different trends in the evolution of plasmonic resonance. This further enhances the tunability of molecular plasmonic resonance. The results provide novel insights into the development and utilization of molecular plasmonic devices in practical applications.