Abstract
The π-bond Seiwatz chain (SC) is one of the well-known reconstruction induced by alkaline or rare earth metals on Si(111) surface. Here we identify by ab initio calculations a new reconstruction of La induced quasi-two-dimensional Si3 trimer monolayer on Si(111)- surface. Its surface unit cell has one La atom and one Si3 trimer with the same La coverage (1/3 monolayer) as SC structure and the Si3 trimer satisfies the electron counting rule with a transfer of valence electrons from La atom, formally as , in correspondence to the milkstool model for Bi trimers on Si(111) surface. Band structure calculations show a semiconducting character with an indirect surface band gap of 0.76 eV. Moreover, a two-stage conversion process between the Si3 trimer and SC structure is verified by the climbing-image nudged elastic band method. These findings pave the way for further exploration of the new surface structure and its outstanding properties.
Highlights
Self-organized ordered nanostructures with identical size on semiconductor surfaces have aroused great interest, because of the potential of fabricating nanometer-scale electronic devices [1,2,3,4,5]
This new reconstruction La–Si3 structure has of a (L√a3in×du√ce3d)Rq3u0a◦sis-u2rDfacSei3utnriimt er cell with one La atom and one Si3 trimer, and the Si3 trimer satisfies the electron counting rule (ECR) with a transfer of valence electrons from La atoms, formally as La3+[Si−]3, in correspondence to the milkstool structure for Bi and Sb trimers on Si(111) surface [17,18,19,20,21]
Ab initio molecular dynamics simulations demonstrate that Si3 trimer structure can be derived from Seiwatz chain (SC) structure at high temperature
Summary
100029, People’s Republic of China 4 Songshan Lake Materials Laboratory, Dongguan 523808, Guangdong, People’s Republic of China ∗ Authors to whom any correspondence should be addressed
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