M-cymene and m-xylene adsorption studies on hex-star arsenene nanosheets – a DFT investigation

Abstract

The monitoring of toxic vapours such as M-cymene and m-xylene from industries is a significant task using a solid-state chemical sensor. We report the structurally stable hex-star arsenene sheets (hex-star AsNS) as a base material to perceive the presence of M-cymene and m-xylene molecules. Initially, we examined the formation energy of hex-star AsNS and ensured the geometric stability. Besides, hex-star AsNS possesses an energy band gap of 1.033 eV indicating the semiconductor state. We explored the changes in the band structure and PDOS (projected density of states) spectrum of hex-star AsNS upon adsorption of M-cymene and m-xylene molecules. Also, concerning charge transfer and electron density difference studies, the electronic properties of hex-star AsNS are reconnoitered. The adsorption energy upon M-cymene and m-xylene adsorption show the physisorption of target molecules on hex-star AsNS. The outcome reveals the hex-star AsNS as an emerging material for the detection of M-cymene and m-xylene molecules.