Atomic and electronic structures of the ordered 2√3 × 2√3 andthe molten 1×1 phase on the Si(111):Sn surface

The Si(111) surface with an average coverage of slightly more than one monolayer of Sn, exhibits a 2√3 × 2√3 reconstruction below 463 K. In the literature, atomic structure models with 13 or 14 Sn atoms in the unit cell have been proposed based on scanning tunneling microscopy (STM) results, even though only four Sn atoms could be resolved in the unit cell. This paper deals with two issues regarding this surface. First, high resolution angle resolved photoelectron spectroscopy (ARPES) and STM are used to test theoretically derived results from an atomic structure model comprised of 14 Sn atoms, ten in an under layer and four in a top layer [Törnevik, et al., PRB 44, 13144 (1991)]. Low temperature ARPES reveals six occupied surface states. The calculated surface band structure only reproduces some of these surface states. However, simulated STM images show that certain properties of the four atoms that are visible in STM are reproduced by the model. The electronic structure of the Sn atoms in the under layer of the model does not correspond to any features seen in the ARPES results. New STM images are presented which indicate the presence of a different under layer consisting of eight Sn atoms, that is not compatible with the model. These results indicate that a revised model is called for. The second issue is the reversible transition from a 2√3 × 2√3 phase below 463 K to a 1×1 phase corresponding to a molten Sn layer, above that temperature. It is found that the surface band structure just below the transition temperature is quite similar to that at 100 K. The surface band structure undergoes a dramatic change at the transition. A strong surface state, showing a 1×1 periodicity, can be detected above the transition temperature. This state resembles parts of two surface states which, already before the transition temperature is reached, has begun a transformation and lost much of their 2√3×2√3 periodicities. Calculated surface band structures obtained from 1×1 models with 1 ML of Sn are compared with ARPES and STM results. It is found that the strong surface state present above the transition temperature shows a dispersion similar to that of a calculated surface band originating from the Sn-Si interface with the Sn atoms in T1 sites.Original Publication:Johan Eriksson, Jacek Osiecki, Kazuyuki Sakamoto and Roger Uhrberg, Atomic and electronic structures of the ordered 2√3 × 2√3 andthe molten 1×1 phase on the Si(111):Sn surface, 2010, Physical Review B. Condensed Matter and Materials Physics, (81), 23, 235410.http://dx.doi.org/10.1103/PhysRevB.81.235410Copyright: American Physical Societyhttp://www.aps.org