Gas sensing properties of Fe-decorated monolayer Antimonene

In the present era, the contamination of air due to the presence of substances in the atmosphere represents a global issue. According to the World Health Organization (WHO), millions of people die every year because almost half of the world population lacks access to clean air. Therefore, there is a need for the development of technology to serve for the detection and mitigation of dangerous gases in the environment. In a recent study, researchers computationally designed Fe-decorated monolayer antimonene as an advanced gas sensor.  

Periodic density functional theory calculations with BAND were performed to study the adsorption of CO, COS, NO, NO₂, NH₃, and SO₂ gases on Fe-decorated Sb to find its sensing properties. The adsorption of the studied gases such as CO, COS, NO, NO₂ were found to be favorable (chemisorption) on a smooth surface of Fe decorated Sb, while NH₃, and S₂ gases show poor adsorption (physisorption).

Highlights

• Fe-decorated Sb is demonstrated as a suitable material for gas sensing
• CO, COS, NO, and NO₂ show favorable adsorption on Fe-decorated Sb surface while NH₃, and SO₂ show poor adsorption
• The highest adsorption energy compared to all gases studied was found for NO gas