Dichlorodiphenyltrichloroethane
(DDT), hexachlorocyclohexane (BHC),
aldrin, and chlordimeform are ubiquitous organochlorine pesticide
(OCP) residues in the environment, which pose a great threat to human
health and ecosystems due to their high toxicity and easy accumulation.
Based on the density functional theory (DFT) calculations, a two-dimensional
InP
3
monolayer was selected as a sensing material to study
the sensitivity detection and adsorption behaviors toward BHC, aldrin,
chlordimeform, and DDT. The calculation results show that four pesticide
molecules are adsorbed on the InP
3
surface by physical
interaction. The identified response values (69.1, −43.1%)
for DDT and chlordimeform reveal the potential of the InP
3
monolayer as a sensing material for the detection of these two pesticides,
accompanied by the achievement of cyclic utilization by heating to
498 K. The most satisfactory result is the adsorption of BHC, owing
to the admirable sensing response (62.7%) and short recovery time
(1.8 s) at room temperature, which makes InP
3
a promising
pesticide sensor for BHC. However, the InP
3
surface is
unsuitable for aldrin sensing due to poor response (−1.9%).
Our work gives theoretical insight into the good sensitivity and recycling
of the InP
3
monolayer as a new pesticide sensor to detect
DDT, BHC, and chlordimeform, which further broadens the application
prospect of the InP
3
nanosheet into the sensitive detection
of organochlorine pesticides in the ecological environment.