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First principles study of electronic and atomic structures of a √3x√3 superstructures induced by Ag on Si(111) and Ge(111)
Linköping University, Department of Physics, Chemistry and Biology, Surface and Semiconductor Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-7868-2230
Linköping University, Department of Physics, Chemistry and Biology, Surface and Semiconductor Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Surface and Semiconductor Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Surface and Semiconductor Physics. Linköping University, The Institute of Technology.
2014 (English)Manuscript (preprint) (Other academic)
##### Abstract [en]

We have employed first principles density functional theory (DFT) based calculations (WIEN2k) to study the electronic and atomic structures of the  reconstruction induced by Ag on Si(111) and Ge(111). The Ag/Si(111)  surface, in particular, has acted as a model system when it comes to the interaction between adsorbed metals and semiconductor surfaces. Two models have been studied, i.e., the honeycomb-chained-triangle (HCT) and the  in-equivalenttriangle (IET) model. The band structures of these models were calculated using density functional theory within the generalized gradient approximation (GGA) and the local density approximation (LDA). The band structures calculated from the fully relaxed versions of the two models were found to be quite similar except for the occupancy of the free electron like band at the - point. The IET model gives a slightly lower energy minimum compared to the HCT model for both Si and Ge. Further, we find that the energy minima are deeper for Ge when comparing the results with Si for the HCT and IET models, respectively. The theoretical surface band structure is qualitatively in good general agreement with the experimental dispersions of the main surface states, while the theoretical band widths are approximately half of the experimental ones. The calculated band structures show a gap between the two uppermost, fully occupied, bands at the $\overline{K}$- point only when the IET model is used to account for the electronic structure of Ag/Si(111) . Neither the IET nor the HCT model resulted in a gap when applied to Ag/Ge(111) .

2014.
Natural Sciences
##### Identifiers
OAI: oai:DiVA.org:liu-105218DiVA, id: diva2:704892
Available from: 2014-03-13 Created: 2014-03-13 Last updated: 2018-03-16Bibliographically approved
##### In thesis
1. Experimental and Theoretical Studies of Metal Adsorbates Interacting with Elemental Semiconductor Surfaces
Open this publication in new window or tab >>Experimental and Theoretical Studies of Metal Adsorbates Interacting with Elemental Semiconductor Surfaces
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
##### Abstract [en]

Metal adsorbates on semiconductor surfaces have been widely studied over the last few decades. The main interest is focused on various one or two-dimensional structures that exhibit interesting electronic and atomic properties. This thesis focuses on metal adsorbates interacting with the Si(111) and Ge(111) surfaces. The main experimental techniques used in the thesis include angle resolved photoelectron spectroscopy (ARPES), core-level spectroscopy, scanning tunneling microscopy (STM), and low energy electron diffraction (LEED). The experimental studies have, in some cases, been complemented by theoretical electronic structure investigations based on density functional theory (DFT).

Silver (Ag), a noble metal, gives rise to several reconstructions on the (111) surfaces of Si and Ge. The Ag/Si(111)  surface has been extensively studied, but the Ag/Ge(111)  surface has not been given similar attention, and there are no detailed experimental nor calculated electronic band structures available in the literature. Thus, a detailed ARPES investigation of the electronic structure of the Ag/Ge(111)  surface, with nominally 1 monolayer (ML) of Ag, is presented in the thesis together with its atomic structure.

The Ag/Si(111)  and Ag/Ge(111)  surfaces were also studied by first principles DFT based calculations (WIEN2k). Two atomic models have been suggested for the  surfaces in the literature, i.e., the honeycomb-chained-trimer (HCT) and the in-equivalent trimer (IET) models. Band structure calculations were performed for both models, and comparisons between calculated and experimental surface band structures are presented for the Si and Ge cases.

Adding approximately 0.2 ML of Ag to Ag/Ge(111)  results in a 6×6 phase. The electronic structure of the surface is presented in detail. Several new bands appear in the energy region close the Fermi level, which can all be explained by umklapp scattering by reciprocal lattice vectors of the 6×6 lattice. A metal to semiconductor transition, associated  with the  to 6×6 structural change, is explained by gaps opening up where the umklapp scattered bands cross.

After having established sufficient understanding of the Ag/Si(111)  and Ag/Ge(111)  surfaces, they were used as substrates for the formation of binary surface alloys. An amount of 0.45 ML of Sn, in combination with the Ag of the Ag/Ge(111)  surface, forms a well-defined $3\sqrt{3}$x$3\sqrt{3$binary alloy. The surface band structure shows some modifications compared to that of Ag/Ge(111)  surface. The STM results show clearly the $3\sqrt{3}$x$3\sqrt{3$ periodicity.

A Sn coverage of 0.75 ML on the Ag/Ge(111)  surface results in a very wellordered 3×3 surface alloy. This alloy shows a very rich surface band structure in which the upper band exhibits peculiar splits. Two-dimensional constant energy contour data reveal the existence of two rotated contours which is related to the presence of split bands in certain directions. STM images show a hexagonal or a honeycomb structure depending on sample to tip bias.

A similar amount of Sn (0.75 ML) was also evaporated onto the Ag/Si111)  surface, with the purpose to form a surface alloy on Si(111). This resulted in a very well-ordered Sn/Ag/Si(111)2×2 periodicity. The surface shows an interesting free electron like band which crosses the Fermi level. STM images reveal clear, but differently looking, protrusions in the 2×2 unit cell when comparing empty and filled state images. The atomic structure of the surface alloy was modelled by DFT calculations using structural information provided by the STM images. The modelling resulted in a structure consisting of Sn and Ag trimers and a fourth Ag atom located at the corner of the 2×2 cell. In addition, the calculated electronic structure based on the proposed model is consistent with experimental results, which verifies the atomic model.

Another combination of metals, 1.33 ML of Pb and 0.85 ML of In, resulted in the formation of a well-defined In/Pb/Ge(111)3×3 surface alloy. The 3×3 surface exhibits an interesting band structure where five surface bands were identified of which four cross the Fermi level resulting in a metallic character of the surface. Two-dimensional constant energy data reveal the presence of intricate rotated hexagon like contours which intersect each other along the $\overline{K}$ and  directions of the surface Brillouin zone. The STM results reveal nine bright protrusions per 3×3 unit cell.

##### Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2014. p. 55
##### Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1575
Natural Sciences
##### Identifiers
urn:nbn:se:liu:diva-105223 (URN)10.3384/diss.diva-105223 (DOI)978-91-7519-399-1 (ISBN)
##### Public defence
2014-04-03, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
##### Supervisors
Available from: 2014-03-13 Created: 2014-03-13 Last updated: 2018-03-16Bibliographically approved

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Sohail, Hafiz MuhammadEriksson, JohanUhrberg, Roger I. G.

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