Highly sensitive toxic gas molecule sensor based on defect-induced silicene

The performance of a silicene-based nanosensor for toxic gas molecules detection is investigated using DFT calculations in terms of sensing configurations, adsorption energies, charge transfer, band gap modulations and density of states. While silicene provides acceptable sensing capability for NO and NO2 molecules, its sensing features should be improved for other toxic gases. The vacancy defect in silicene is considered due to enhancing the adsorption parameters which cause the absorption energies increments more than 3 times for NO, NO2 and CO molecules and 10 times for HCN. Furthermore, non-zero DOS values around Fermi level are obtained during sensing based on defected silicene which introduce the vacancy defected silicene as a highly sensitive sensor for toxic gas molecules.