Electronic and optical properties of chloropicrin adsorbed ZnS nanotubes: first principle analysis

• Prakash Yadav,
• Boddepalli SanthiBhushan and
• Anurag Srivastava

Beilstein J. Nanotechnol. 2025, 16, 1184–1196, doi:10.3762/bjnano.16.87

• functional theory (DFT) to explore the sensing capabilities of a ZnS (3,3) nanotube (ZnS NT) for detecting chloropicrin (CP, CCl3NO2), a highly toxic gas. To elucidate the sensing mechanism, we systematically analyze the adsorption configurations, Mulliken charge transfer, band structure, density of states

• spectra and optical conductivity peaks, highlight the potential of ZnS NT for designing sensitive and reusable CP gas sensors. Keywords: chemical sensor; chloropicrin (CP); density functional theory; zinc sulfide nanotubes (ZnS NTs); Introduction Chloropicrin (CP), also known as trichloronitromethane

• ZnO@ZnS heterostructures and ZnS NTs exhibited superior amperometric cholesterol sensing performance, with ZnS NTs achieving the highest sensitivity (598 mA/m2) and low detection limits among the configurations studied. Despite these advances, the use of ZnS NT for detecting chloropicrin (CP), a