Computational discovery and characterization of MOFs for chemical sensors coupled with fiber optics

Metal-organic frameworks (MOFs) are not just crystalline materials; they hold immense potential for optical sensing applications [1]. Their unique characteristics, such as porosity, tuneability, and specificity, make them a perfect fit for this field. When coupled with optical fiber (OF), the sensor becomes portable, reusable, and non-destructive. While some single-crystal MOFs coupled with fiber optics systems have shown promising results, the materials used are still limited to a few well-studied examples [2, 3]. Sensitivity to different molecules and the performance of distinct system OF-MOFs upon loading are necessary to develop new sensor devices. The chemical space formed by MOFs is complex and large, but computational methods can efficiently explore and characterize the optical properties, providing an avenue for further design. In this work, we search for suitable MOF candidates for chemical sensors using chemoinformatics methods based on text pattern search of chemical names, compute adsorption isotherms with Monte-Carlo simulation to predict sensitivity limits for adsorbate concentration and the corresponding refractive index change is obtained using periodic density functional theory. We aim to establish the basis for a computational filter and characterization of MOFs for optical sensing of gases in interferometric setups that can be further used in quantum sensing protocols with nonclassical light.

[1]. Anik, U., S. Timur, and Z. Dursun, Metal organic frameworks in electrochemical and optical sensing platforms: a review. Mikrochim Acta, 2019. 186(3): p. 196.

[2]. Zhou, K., et al., Perspective Single-crystal metal-organic frameworks for electronic and opto-electronic devices. Cell Reports Physical Science, 2023. 4(11).

[3]. Zhu, C., et al., Chemical Detection Using a Metal-Organic Framework Single Crystal Coupled to an Optical Fiber. ACS Appl Mater Interfaces, 2019. 11(4): p. 4393-4398.