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

Area of Science:

• Environmental Science
• Materials Science
• Computational Chemistry

Background:

• Chlordane is a persistent environmental pollutant requiring effective monitoring methods.
• Biodetectors offer a sensitive approach for detecting environmental contaminants like chlordane.

Purpose of the Study:

• To investigate the potential of silver (Ag), palladium (Pd), and gold (Au) doped Indium Phosphide (InP3) semiconductor monolayers as biodetectors for chlordane.
• To analyze the adsorption properties and electronic structure changes of chlordane interacting with doped InP3 monolayers using first-principles calculations.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model the adsorption of chlordane on Ag, Pd, and Au doped InP3 monolayers.
• Adsorption energies and electronic band structures were computed to assess the interaction and sensing capabilities.

Main Results:

• Chlordane exhibited strong adsorption on the doped InP3 monolayers, with calculated adsorption energies of -7.961 eV (Ag), -6.328 eV (Pd), and -7.889 eV (Au).
• Significant alterations in the band gaps of the doped InP3 monolayers were observed upon chlordane adsorption.
• Pd-doped InP3 demonstrated the most substantial band gap change, increasing from 0.024 eV to 0.335 eV, indicating high sensitivity.

Conclusions:

• Pd-doped InP3 monolayers show excellent potential as sensitive and effective biodetectors for environmental chlordane monitoring.
• The significant electronic response of Pd-doped InP3 to chlordane provides a strong foundation for future experimental research and development of novel environmental sensors.