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.