Cyclohexane and n-hexane adsorption studies on novel hex-star antimonene nanosheets – A first-principles outlook

Abstract

• The geometrically stable hex-star antimonene nanosheets possesses an energy band gap of 0.862 eV. • Cyclohexane and n-hexane molecules are adsorbed on hex-star antimonene nanosheet. • Both cyclohexane and n-hexane are physisorbed on hex-star antimonene. • Hex-star antimonene nanosheets exhibits chemi-resistive nature upon adsorption of cyclohexane and n-hexane. The presence of acetic acid, nitrates, vat dyes, and heavy metals all collectively produce highly toxic effluent from the textile industry. The aliphatic hydrocarbons, namely cyclohexane, and n-hexane are the common toxic volatiles emitted from the various textile industry in worldwide leading to environmental degradation and human illnesses. Hence, there is a requirement for high sensitivity and a stable chemical sensor for detecting these toxic molecules to safeguard human health and the air atmosphere. In this research, we used hex-star antimonene as a leading sensing material to detect cyclohexane and n-hexane molecules at ambient temperature. Originally, the structural firmness of hex-star antimonene is validated with the influence of cohesive formation energy. Furthermore, the band structure and projected density of states spectrum provides the fingerprint for electronic properties of hex-star antimonene. The band gap of hex-star antimonene is calculated to be 0.862 eV. Significantly, the adsorption properties of cyclohexane and n-hexane on the base substrate are investigated by the deciding factors, such as Bader charge transfer, adsorption energy, and relative band gap variations. The scope of adsorption energy (−0.115 eV to −0.502 eV) confirms that both cyclohexane and n-hexane are physisorbed on hex-star antimonene. The outcome recommended that hex-star antimonene can be utilised as a chemical sensor to monitor the cyclohexane and n-hexane emitted from textile industries.