Biodetector for chlordane using doped InP3 monolayers: a density functional theory study.

Abstract

Chlordane is a serious pollutant in the environment, and it is necessary to monitor chlordane levels using biodetectors. We performed first-principles calculations to investigate the adsorption of chlordane on Ag, Pd, and Au doped InP3 semiconductor monolayers. The results indicated that the adsorption energies of chlordane adsorbed on Ag, Pd, and Au doped InP3 are -7.961 eV, -6.328 eV, and -7.889 eV respectively. The band gaps of the doped InP3 monolayers underwent drastic changes after coming in contact with chlordane, the largest change in band gap occurred for Pd-doped InP3, where the band gap changed from 0.024 eV to 0.335 eV. The large change in band gap shows that the monolayer is sensitive to the molecule, making it a good biodetector. Our results conclude that Pd-doped InP3 stands out as the most promising biodetector for chlordane. This result will benefit environmental experimentalists in their further research.