A facile ultrasound-assisted synthesis and DFT evaluation of 3D hierarchical tin disulfide nanoflowers

Abstract

Tin disulfide (SnS₂), one of the 2D transition metal chalcogenide families, has recently received tremendous attention due to its stack geometry, precisely controllable structure and properties, tunable bandgap, and biocompatibility enabling a wide range of applications in sensors, supercapacitors, and flexible electronics. In this study, 3D hierarchical SnS₂ nanoflower (f-SnS₂) was synthesized via simple, versatile, and green ultrasound treatment at ambient temperature. The indirect ultrasound was applied with a frequency of 40 kHz. The product was examined with optical imaging, particle size and zeta potential analyzer, SEM, and EDX, resulting in homogenous material distribution and microstructural characteristics of as-synthesized f-SnS₂. The chemical composition and crystallographic information of f-SnS₂ were characterized by XRD, Raman spectroscopy, and HR-TEM. In addition, their electronic bandgap and active-site distribution were elucidated through DMol3-based density-functional calculations. These results demonstrated the successful synthesis of f-SnS₂ in facile and reagent-less laboratory settings as well as the electrostatic potential distribution at edge-active sites. The Monte Carlo adsorption study of SnS₂ towards toxic and pollutant gases (H₂, CO₂, and CO) revealed that the material has great potential for gas sensing applications.