Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight

• Published in: Computational and theoretical chemistry 2021-11, Vol.1205, p.113426, Article 113426
• Main Authors: Nagarajan, V., Sundar, Sowmya, Chandiramouli, R.
• Format: Article
• Language: English
• Subjects: Arsenene; Band structure; Biomarkers; Nanosheet; Tuberculosis
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2021.113426

[Display omitted] •Beta arsenene nanosheet (As-NS) is structurally stable and possess energy band gap of 0.635 eV.•As-NS is used as base substrate to adsorb tuberculosis (TB) biomarkers.•The change in the electronic properties are observed due to adsorption of TB biomarker vapours.•As-NS as one of the sensing substrate to detect TB biomarkers from exhaled breath of TB patients. We studied the structural stableness and electronic properties of beta arsenene nanosheet (As-NS) in the framework of density functional theory (DFT) with the GGA/B86LYP level of theory. The stable As-NS is used as a base substrate to adsorb tuberculosis (TB) biomarkers, namely hexylcyclohexane, 4-methyldodecane, oxetane, 3-(1-methylethyl), and tridecane. The proposed As-NS material shows a semiconducting nature with an energy band-gap of 0.635 eV. Besides, the calculated adsorption energy of prominent adsorption sites is noticed to be in the range of −0.198 eV to −0.516 eV, which confirms the physisorption type of adsorption of TB biomarkers on As-NS. Based on band structure, the projected density of states, and electron density difference, the changes in the electronic property of As-NS owing to TB biomarker molecules are observed. Hence, the results indicate that As-NS is a proper biosensor towards TB biomarker volatiles that can be identified from the exhaled breath of TB patients.