Split-off dimer defects on the Si(001)2x1 surface

TL;DR

This study combines high-resolution STM imaging and first principles calculations to analyze split-off dimer defects on the Si(001)2x1 surface, revealing their electronic structure, strain effects, and a new defect type at step edges.

Contribution

It provides the first experimental confirmation of strain differences among DV complexes and introduces a new triangular split-off dimer defect at step edges with a proposed structure.

Findings

Split-off dimers appear as pairs of protrusions under low bias conditions.

1+2-DV induces less surface strain than other vacancy defects.

A new triangular split-off dimer defect at step edges is identified.

Abstract

Dimer vacancy (DV) defect complexes in the Si(001)2x1 surface were investigated using high-resolution scanning tunneling microscopy and first principles calculations. We find that under low bias filled-state tunneling conditions, isolated 'split-off' dimers in these defect complexes are imaged as pairs of protrusions while the surrounding Si surface dimers appear as the usual 'bean-shaped' protrusions. We attribute this to the formation of pi-bonds between the two atoms of the split-off dimer and second layer atoms, and present charge density plots to support this assignment. We observe a local brightness enhancement due to strain for different DV complexes and provide the first experimental confirmation of an earlier prediction that the 1+2-DV induces less surface strain than other DV complexes. Finally, we present a previously unreported triangular shaped split-off dimer defect complex that exists at SB-type step edges, and propose a structure for this defect involving a bound Si monomer.