Structural and electronic properties of C 60 fullerene network self-assembled on metal-covered semiconductor surfaces

• Published in: The Journal of chemical physics 2021-03, Vol.154 (10), p.104703
• Main Authors: Mihalyuk, A N, Utas, T V, Eremeev, S V, Hsing, C R, Wei, C M, Zotov, A V, Saranin, A A
• Format: Article
• Language: English
• ISSN: 1089-7690
• DOI: 10.1063/5.0040483

Using first-principles density functional theory calculations, we made an accurate structural characterization of the C superstructures self-assembled on the Tl-adsorbed Si(111) and Ge(111) surfaces, which finds a good agreement with the recent scanning tunneling microscopy observations. Our band structure calculations revealed the semi-metallic character of the C /Tl/Si(111) system, while the C /Tl/Ge(111) system was found to show up the pronounced metallic character due to the cascade of the flat bands lying in the vicinity of the Fermi level. The latter is a fingerprint for strong correlation effects in the C /Tl/Ge(111) system, which makes it a promising object for studying electrical transport phenomena and opens the prospects for its application in the molecular-based electronic devices. We elucidated the details of the molecule-substrate and intermolecular interactions and discussed the character of a charge transfer in both systems.