Electronic and Optical Properties of Chloropicrin Adsorbed ZnS Nanotube: First Principle Analysis

chemistry Medicinal and pharmaceutical chemistry Nano- and molecular-scale electronics Nano-biomaterials and bioscience Nanomagnetics Nanomaterials, thin films and nanointerfaces Nanomedicine Nanometrology and nanomechanics Nano-optics Nanopatterning, self-assembly and nanofabrication Nanostructures for energy and sensing applications Natural products chemistry Organo main group chemistry Other nanotechnology (unclassified) Other organic chemistry (unclassified) Photochemistry and photovoltaics Physical organic chemistry Supramolecular chemistry Zinc sulfide nanotubes (ZnS NTs) have garnered significant attention as potential candidates for chemical sensing applications owing to their exceptional structural, electronic, and optical properties. In this study, we employed density functional theory (DFT) to explore the sensing capabilities of a ZnS (3,3) armchair single-walled nanotube (ZnS SWNT) for detecting chloropicrin (CP, CCl3NO2), a highly toxic gas. To elucidate the sensing mechanism, we systematically analyze the adsorption configurations, charge transfer, band structure, density of states, optical absorption, and optical conductivity of the ZnS NT-CP system. Our findings reveal that the interaction between CP and ZnS NT induces notable changes in the nanotube's electronic and optical characteristics, including a substantial 40% reduction in the energy band gap for orientation A. Additionally, a good recovery time of 3.5 μs at room temperature, supported by the weak van der Waals-based physisorption phenomenon and significant red shift in the absorption spectra and optical conductivity peaks, highlight ZnS NT's potential for designing reusable CP sensors.

Zinc Sulfide nanotube (ZnS NT), Chloropicrin (CP), Chemical sensor When a peer-reviewed version of this preprint is available, this information will be updated in the information box above. If no peer-reviewed version is available, please cite this preprint using the following information: Yadav, P.; SanthiBhushan, B.; Srivastava, A. Beilstein Arch. 2025, 202522. doi:10.3762/bxiv.2025.22.v1 Citation data can be downloaded as file using the "Download" button or used for copy/paste from the text window below. Citation data in RIS format can be imported by all major citation management software, including EndNote, ProCite, RefWorks, and Zotero. © 2025 Yadav et al.; licensee Beilstein-Institut. This is an open access work licensed under the terms of the Beilstein-Institut Open Access License Agreement (https://www.beilstein-archives.org/xiv/terms), which is identical to the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0). The reuse of material under this license requires that the author(s), source and license are credited. Third-party material in this work could be subject to other licenses (typically indicated in the credit line), and in this case, users are required to obtain permission from the license holder to reuse the material.