Bridging Theory and Experiment: Structural, Electronic, and Optical Properties of Zirconium Trisulfide (ZrS₃) Monolayers

Zirconium trisulfide (ZrS₃) monolayers have recently emerged as a promising class of two-dimensional materials for electronic, optoelectronic, and energy applications. Using first-principles density functional theory (DFT), we systematically investigate their structural, electronic, optical, and mechanical properties. The calculations reveal an indirect bandgap, strong in-plane anisotropy, and notable mechanical flexibility. To connect theoretical insights with experimental observations, we compare these results with ZrS₃ monolayers synthesized via the vapor–liquid–solid (VLS) growth method. Structural characterization confirms high crystallinity and lattice parameters consistent with theoretical predictions, while optical and electronic measurements indicate a reduced experimental bandgap due to extrinsic effects such as defects and substrate interactions. Raman spectroscopy further validates the theoretical phonon dispersion trends. This study provides a coherent understanding of ZrS₃ monolayers, highlighting the influence of synthesis conditions on their physical properties and offering guidance for their optimization in next-generation electronic and photonic devices.