Multiscale Modeling of Broadband Perfect Absorbers Based on Gold Metallic Molecules

Abstract

The modeling of functional photonic devices that rely on molecular materials continues to be a major contemporary challenge. It is a challenge because, in the Maxwell equations, which govern the light-matter interaction, material properties are primarily introduced on phenomenological grounds and not from first principles. To overcome such limitations, we outline a multiscale modeling approach that bridges multiple length scales. We can predict with our approach the optical response of a photonic device that exploits in its design molecular materials whose properties were determined using time-dependent density functional theory. The specifically considered device is a broadband perfect absorber that uses in part a thin film comprising gold molecules made from 144 atoms. Our methodology discloses various chemical and physical effects that define such a device’s response. Our methodology is versatile, and a larger number of applications will profit from this development.

TURBOMOLE: Today and Tomorrow

“…Damped polarizabilities and the related magnetizabilities have further emerged as the quantum-chemical cornerstone of the transition matrix (T-matrix) based approach for multiscale modeling of light–matter interactions. ,, This way, the functionalization of molecular structures within optical devices is possible. In that regard, optical cavities filled with molecular materials or metasurfaces of cylinders consisting of molecular materials can be designed.…”

Thermally tunable vanadium-dioxide-based broadband metamaterial absorber with switchable functionality in the terahertz band

“…Therefore, broadband MMAs with high-efficient absorption in continuous bands are increasingly favored. During the design of broadband MMAs, some precious metals such as Au and Ag are commonly used as resonators of choice [31][32][33][34][35][36]. For instance, a solar-absorber based on a square Au resonator was reported, which could achieve 78% average absorption in the 300-500 THz range [31].…”

“…Wang et al achieved a high absorption of >80% in the range of 1.54-2.12 THz using only two anti-symmetric metal strips that are perpendicular to each other [32]. The multi-scale modeling of broadband MMAs based on Au patterns was given to predict the optical response of photonic devices [33]. The wire-shaped Ag resonators were demonstrated to achieve high absorption in both visible and microwave bands [35].…”