Highly sensitive and low-power consumption metalloporphyrin-based junctions for CO detection with excellent recovery

The development of cost-effective and eco-friendly sensor materials is needed to realize the application of detectors in daily life-such as in the internet of things. In this regard, monitoring air pollutants such as carbon monoxide (CO) and carbon dioxide (CO₂), mainly emitted by anthropogenic sources from daily human activities, is of great importance. In particular, developing a susceptible and portable CO₂ sensor raises a dilemma because of the chemical inertness and non-polarity of CO₂ molecules. We find that porphyrin-based materials, exploited by nature in biological systems, are a playground to search for such sensor materials. Using density functional non-equilibrium Green's function formalism, we fully screen all 3d metalloporphyrin (MPor) based devices to find efficient CO and CO₂ gas sensors. Our detailed analysis of the adsorption energy, molecular orbitals, transmission spectra, sensitivity, and recovery time reveals that the nature of central M alters the efficiency of MPor gas detectors. We find that CO and CO₂ can be monitored using, respectively, CoPor- and TiPor-based devices. The estimated sensitivity is around 100%, along with a fast recovery time at very low bias voltages (V ≥ 0.5 V), which turn metalloporphyrins into promising candidates for the widespread development of enhanced CO and CO₂ sensors awaiting further experimental validations.