Growth and stability of epitaxial zirconium diboride thin films on silicon (111) substrate

• Published in: Journal of applied physics 2023-10, Vol.134 (13)
• Main Authors: Nayak, Sanjay, Shanmugham, Sathish Kumar, Petrov, Ivan, Rosen, Johanna, Eklund, Per, Birch, Jens, le Febvrier, Arnaud
• Format: Article
• Language: English
• Subjects: Applied physics; Boron; Chemical composition; Density functional theory; Endothermic reactions; Epitaxial growth; Impurities; Isothermal annealing; Magnetron sputtering; Misalignment; Point defects; Refractory materials; Silicon substrates; Stability analysis; Synchrotrons; Thin films; Zirconium; Zirconium compounds
• ISSN: 0021-8979; 1089-7550; 1089-7550
• DOI: 10.1063/5.0160871

The epitaxial growth of boron rich hexagonal zirconium diborides (h-ZrB2+δ) thin films on Si(111) substrates using the magnetron co-sputtering technique with elemental zirconium and boron is reported. The effect of process temperature (700–900 °C) on the compositions and epitaxy quality was investigated. The chemical composition of the films was found to have a higher boron to zirconium ratio than the ideal stoichiometric AlB2-type ZrB2 and was observed to be sensitive to process temperature. Films deposited at 700 °C exhibited intense diffraction peaks along the growth direction corresponding to (000ℓ) of h-ZrB2 using both lab and synchrotron-based x-ray diffractograms. The thermal and compositional stability of the epitaxial h-ZrB2+δ film was further evaluated under a nitrogen-rich environment through isothermal annealing which showed a reduction in in-plane misorientation during thermal annealing. The relative stability of deviating compositions and the energetics of impurity incorporations were analyzed using density functional theory simulations, and the formation of native point defects or impurity incorporation in h-ZrB2 was found to be endothermic processes. Our experimental results showed that an epitaxial thin film of h-ZrB2+δ can be grown on Si(111) substrate using a magnetron co-sputtering technique at a relatively low processing temperature (700 °C) and has the potential to be used as a template for III-nitride growth on Si substrates.