Efficient detection and capture of gas molecules using a Borophene-based sensor

Abstract

We investigated the adsorption behaviors of gas molecules on the borophene. We obtain the most stable adsorption configurations and explain the adsorption mechanism in terms of adsorption energies, charge transfer and band structures. Transport properties reveal that borophene is sensitive to $O_3$ and $\mathrm{CO}$ molecules with sensitivities being 0.20 and 0.25 respectively. We propose a strain modulation to optimize the sensor performance. Applying a 2% tensile strain increases sensitivity to $O_3$ from 0.20 to 0.24. The long recovery time indicates that it is difficult for $O_3$ and $\mathrm{CO}$ molecules to regain a free state once captured by the borophene-based sensor.