Investigation of the formation mechanisms, crystallographic evolution and microstructural characteristics of the ZrSi2 phase on the Si(111) surface

In this study, the microstructure and electronic properties of zirconium disilicide (ZrSi₂)-based thin films were investigated using X-ray diffraction (XRD) and Raman spectroscopy. The relationships between crystallite size, dislocation density, and lattice strain were elucidated. Smaller crystallites exhibited higher internal stresses and strain, which decreased as the crystallite size increased. The degree of crystallinity was found to be approximately 51.5 %, indicating a coexistence of partially amorphous and ordered phases within the structure. Raman spectroscopy identified phonon modes corresponding to Zr–Si and Si–Si bonding. Furthermore, quantum confinement effects on the bandgap energy (Eg) were analyzed using the Brus model, revealing an increase in Eg for smaller crystallite sizes. These findings highlight the critical role of crystallite size in controlling the physical and electronic properties of nanoscale ZrSi₂ materials and provide valuable insights for optimizing their application in nanoelectronics and photonic devices.

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