Detection of toxic aldrin and chlordane molecules using β-arsenic phosphide nanotubes - a first-principles...

Recently, a low-dimensional semiconducting material has shown great interest owing to its excellent tunable nature with regard to structural and electronic properties. Due to its tunable nature, it can be utilized in various potential applications, including chemical sensors. In the present research study, we employed β-arsenic phosphide nanotubes (β-AsP NT) as a base material to detect aldrin and chlordane pollutants, which are prominent insecticides. At first, the structural firmness is confirmed with phonon-band maps and formation energy. Furthermore, band structure and projected density of states spectrum portray the electronic properties of the β-AsP NT. The energy gap of β-AsP NT is calculated to be 1.268 eV, showing a semiconducting nature. The adsorption behaviour of these toxic pollutants on β-AsP NT is confirmed by the significant parameters, namely relative band gap changes, charge transfer analysis, and adsorption energy. The adsorption energy (-0.315 eV to -0.974 eV) within the range reveals that the pollutants are physisorbed on β-AsP NT. The maximum band gap variation is obtained upon the adsorption of target pollutants aldrin and chlordane, on the top-site of β-AsP NT. The overall outcomes suggest that the proposed β-AsP NT can be efficiently utilized as a chemo-resistive sensor to detect target pollutants under ambient conditions.