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

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.

Automated summary

The study focused on the adsorption behavior of TB biomarkers on As-NS and their impact on the electronic properties, demonstrating that As-NS is a suitable biosensor for TB biomarker volatiles.