Optical Antenna of Complex Molecule: Simulation of Anisotropic Global Dipole

Abstract

Work is reported on optical antennas of complex molecules. Optical antennas of a nanometric particle are widely considered for light relays in various on-chip applications. An appealing candidate for an optical antenna is a complex molecule, for example, a huge cell containing a few hundred atoms. The optical properties, such as the radiation patterns, of the antennas may be optimized. The optimization includes the design and synthesis of the contents and structures of the molecule, such as the participating atoms and their positions. A convenient method to simulate the antenna is to solve the local field at the sites of atoms, self-consistently. A revolutionary proposal is to treat the molecule as a single dipole. Therefore, the molecule can be treated as a dipole in further simulations, and the degree of the isotropic property becomes visualizable. An isotropic radiator has an angular dependence, and a global dipole is a collective radiator. In the present work, we show that by making use of the density function theory one can calculate the global band caps. Based on the calculated density of states distribution, one obtains various optical parameters of the global dipole, including the polarizability of the dipole. Our attention is concentrated on the degree of anisotropy of the dipole, as it modifies dramatically the radiation pattern of the antenna.

Received: 5 December 2024 | Revised: 12 February 2025 | Accepted: 26 February 2025

Conflicts of Interest

The authors declare that they have no conflicts of interest to this work.

Data Availability Statement

Data sharing is not applicable to this article as no new data were created or analyzed in this study

Author Contribution Statement

Mufei Xiao: Conceptualization, Methodology, Software, Formal analysis, Investigation, Resources, Data curation, Writing – original draft, Writing – review & editing, Visualization, Supervision, Project administration, Funding acquisition. Hyrum Contreras-Jimenez: Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Jessica Méndez-Velarde: Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Roberto Núnez-González: Validation, Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Joel Antúnez-García: Validation, Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Fabian N. Murrieta-Rico: Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Constanza Koop-Santa: Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Armando Reyes-Serrato: Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Vitalii Petranovskii: Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition. Nikifor Rakov: Data curation, Writing – original draft, Writing – review & editing, Visualization, Funding acquisition.