A digital twin for a chiral sensing platform

TL;DR

This paper introduces a digital twin model for a nanophotonic chiral sensing platform, integrating optical and quantum chemistry simulations to predict device performance and guide experiments.

Contribution

It presents the first comprehensive digital twin for a nanophotonic chiral sensor, enabling holistic understanding and design of complex light-matter interactions.

Findings

Accurately predicts circular dichroism spectra with molecules present

Facilitates design of cavity-enhanced circular dichroism spectrometers

Enables interpretation of complex measurement results

Abstract

Nanophotonic concepts can improve many measurement techniques by enhancing and tailoring the light-matter interaction. However, the optical response of devices that implement such techniques can be intricate, depending on the sample under investigation. That combination of a promise and a challenge makes nanophotonics a ripe field for applying the concept of a digital twin: a digital representation of an entire real-world device. In this work, we detail the concept of a digital twin with the example of a nanophotonically-enhanced chiral sensing platform. In that platform, helicity-preserving cavities with diffractive mirrors enhance the light-matter interaction between chiral molecules and circularly polarized light, allowing a faster measurement of the circular dichroism of the molecules. However, the sheer presence of the molecules affects the cavity's functionality, demanding a holistic treatment to understand the device's performance. In our digital twin, optical and quantum chemistry simulations are fused to provide a comprehensive description of the device with the molecules across all length scales and predict the circular dichroism spectrum of the device containing molecules to be sensed. Performing simulations in lockstep with the experiment will allow a clear interpretation of the results of complex measurements. We also demonstrate how to design a cavity-enhanced circular dichroism spectrometer by utilizing our digital twin. The digital twin can be used to guide experiments and analyze results, and its underlying concept can be translated to many other optical experiments.