Allethrin and tetramethrin molecular adsorption on novel phosphoaluminane nanosheet based on first-principles investigation

Allethrin and tetramethrin are both active ingredients in the production of insect spray. Being very toxic in nature, the inhalation of allethrin and tetramethrin causes various side effects in human beings. For the detection of allethrin and tetramethrin, the effectiveness of the base material phosphoaluminane is studied in the current work with the help of the density functional theory (DFT) calculations. The stability of phosphoaluminane is ensured with the support of formation energy and phonon band spectrum. The electronic properties of phosphoaluminane are systematically investigated using band structure and projected density of states (PDOS) maps. The obtained band gap value of phosphoaluminane is 1.716 eV, which confirms that the base material has semiconducting properties. The adsorption behaviour of target molecules allethrin and tetramethrin on phosphoaluminane are explored with prominent parameters including adsorption energy, Mulliken population analysis, and relative band gap changes. The adsorption energy range is recorded to be in the scope of −0.237 eV to −0.597 eV. From the results, it is clear that both allethrin and tetramethrin are physisorbed on phosphoaluminane sheets. Hence, novel phosphoaluminane nanosheets can be utilised as a sensing material for allethrin and tetramethrin.