Multiscale Modeling of Broadband Perfect Absorbers Based on Gold Metallic Molecules

[Image: see text] 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.