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Atomic and Electronic Structures of Clean and Metal Adsorbed Si and Ge Surfaces: An Experimental and Theoretical Study
Linköping University, Department of Physics, Chemistry and Biology, Surface and Semiconductor Physics . Linköping University, The Institute of Technology.
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this work, a selection of unresolved topics regarding the electronic and atomic structures of Si and Ge surfaces, both clean ones and those modified by metal adsorbates, are addressed. The results presented have been obtained using theoretical calculations and experimental techniques such as photoelectron spectroscopy (PES), low energy electron diffraction (LEED) and scanning tunneling microscopy (STM).

Si(001) surfaces with adsorbed alkali metals can function as prototype systems for studying properties of the technologically important family of metal-semiconductor interfaces. In this work, the effect of up to one monolayer (ML) of Li on the Si(001) surface is studied using a combination of experimental and theoretical techniques. Several models for the surface atomic structures have been suggested for 0.5 and 1 ML of Li in the literature. Through the combination of experiment and theory, critical differences in the surface electronic structures between the different atomic models are identified and used to determine the most likely model for a certain Li coverage.

In the literature, there are reports of an electronic structure at elevated temperature, that can be probed using angle resolved PES (ARPES), on the clean Ge(001) and Si(001) surfaces. The structure is quite unusual in the sense that it appears at an energy position above the Fermi level. Using results from a combined variable temperature ARPES and LEED study, the origin of this structure is determined. Various explanations for the structure that are available in the literature are discussed. It is found that all but thermal occupation of an ordinarily empty surface state band are inconsistent with our experimental data.

In a combined theoretical and experimental study, the surface core-level shifts on clean Si(001) and Ge(001) in the c(4×2) reconstruction are investigated. In the case of the Ge 3d core-level, no previous theoretical results from the c(4×2) reconstruction are available in the literature. The unique calculated Ge 3d surface core-level shifts facilitate the identification of the atomic origins of the components in the PES data. Positive assignments can be made for seven of the eight inequivalent groups of atoms in the four topmost layers in the Ge case. Furthermore, a similar, detailed, assignment of the atomic origins of the shifts on the Si surface is presented that goes beyond previously published results.

At a Sn coverage of slightly more than one ML, a 23 × 23 reconstruction can be obtained on the Si(111) surface. Two aspects of this surface are explored and presented in this work. First, theoretically derived results obtained from an atomic model in the literature are tested against new ARPES and STM data. It is concluded that the model needs to be revised in order to better explain the experimental observations. The second part is focused on the abrupt and reversible transition to a molten 1×1 phase at a temperature of about 463 K. ARPES and STM results obtained slightly below and slightly above the transition temperature reveal that the surface band structure, as well as the atomic structure, changes drastically at the transition. Six surface states are resolved on the surface at low temperature. Above the transition, the photoemission spectra are, on the other hand, dominated by a single strong surface state band. It shows a dispersion similar to that of a calculated surface band associated with the Sn-Si bond on a 1×1 surface with Sn positioned above the top layer Si atoms.

There has been extensive studies of the reconstructions on Si surfaces induced by adsorption of the group III metals Al, Ga and In. Recently, this has been expanded to Tl, i.e., the heaviest element in that group. Tl is different from the other elements in group III since it exhibits a peculiar behavior of the 6s2 electrons called the “inert pair effect”. This could lead to a valence state of either 1+ or 3+. In this work, core-level PES is utilized to find that, at coverages up to one ML, Tl exhibits a 1+ valence state on Si(111), in contrast to the 3+ valence state of the other group III metals. Accordingly, the surface band structure of the 1/3 ML 3 x √3 reconstruction is found to be different in the case of Tl, compared to the other group III metals. The observations of a 1+ valence state are consistent with ARPES results from the Si(001):Tl surface at one ML. There, six surface state bands are seen. Through comparisons with a calculated surface band structure, four of those can be identified. The two remaining bands are very similar to those observed on the clean Si(001) surface.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press , 2010. , 39 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1303
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-54240ISBN: 978-91-7393-433-6 (print)OAI: oai:DiVA.org:liu-54240DiVA: diva2:302154
Public defence
2010-03-26, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2010-03-04 Created: 2010-03-04 Last updated: 2010-03-04Bibliographically approved
List of papers
1. Lithium-induced dimer reconstructions on Si(001) studied by photoelectron spectroscopy and band-structure calculations
Open this publication in new window or tab >>Lithium-induced dimer reconstructions on Si(001) studied by photoelectron spectroscopy and band-structure calculations
2007 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 75, no 20, 205416- p.Article in journal (Refereed) Published
Abstract [en]

The electronic and atomic structure of Si(001) with 0.5 and 1 ML of lithium have been studied experimentally using angle resolved ultraviolet photoelectron spectroscopy, Si 2p core level spectroscopy, and low energy electron diffraction. Experimental surface state dispersions are compared with recent theoretical results in the literature and with results from additional density functional theory calculations. Four adsorption configurations for the 0.5 ML 2×2 surface and three configurations for the 1 ML 2×1 surface are compared. Fittings of Si 2p core level data support the alternation of strongly and weakly buckled Si dimers of the 2×2 models and symmetric Si dimers of the 2×1 models based on the relative intensities of the surface components. As a tool to differentiate between the different 2×2 and 2×1 models surface state dispersions are used since they are sensitive to the positions of the Li adatoms.

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-39513 (URN)10.1103/PhysRevB.75.205416 (DOI)000246890900117 ()49105 (Local ID)49105 (Archive number)49105 (OAI)
Available from: 2013-03-26 Created: 2009-10-10 Last updated: 2013-03-26Bibliographically approved
2. Origin of a surface state above the Fermi level on Ge(001) and Si(001) studied by temperature-dependent ARPES and LEED
Open this publication in new window or tab >>Origin of a surface state above the Fermi level on Ge(001) and Si(001) studied by temperature-dependent ARPES and LEED
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no L8, 085406-1-085406-5 p.Article in journal (Refereed) Published
Abstract [en]

Variable temperature photoemission studies in the literature have revealed the presence of a surface state above the Fermi level on clean Ge(001). We present photoemission and low energy electron diffraction results from Ge(001) obtained between 185 and 760 K. Our measurements show a peak above the Fermi level with a maximum intensity at a sample temperature of around 625 K. At higher temperatures, we observe a gradual decrease in the intensity. Angle resolved spectra show that the surface state has a k̅ dependence and is therefore not attributed to defects. Very similar results were obtained on both an intrinsic (30 Ω cm) and a 10 m Ω cm n-type sample. The overall appearance of the spectral feature is found to be quite insensitive to sample preparation. Low energy electron diffraction investigations show how the sharp c(4×2) pattern becomes streaky and finally turns into a 2×1 pattern. The onset of the structure above the Fermi level takes place just before all c(4×2) streaks have disappeared which corresponds to a temperature of around 470 K. On Si(001), we also observe photoemission intensity above the Fermi level. It is weaker than on Ge(001) and appears at higher temperature. We find that the emission above the Fermi level can be explained by thermal occupation of the π* band derived from a 2×1 ordering of asymmetric dimers on the surface.

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-41610 (URN)10.1103/PhysRevB.77.085406 (DOI)000253764300089 ()58313 (Local ID)58313 (Archive number)58313 (OAI)
Available from: 2013-03-26 Created: 2009-10-10 Last updated: 2013-03-26Bibliographically approved
3. Surface core-level shifts on clean Si(001) and Ge(001) studied with photoelectron spectroscopy and DFT calculations
Open this publication in new window or tab >>Surface core-level shifts on clean Si(001) and Ge(001) studied with photoelectron spectroscopy and DFT calculations
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 12, 125443- p.Article in journal (Refereed) Published
Abstract [en]

The Si 2p and Ge 3d core-levels are investigated on the c(4×2) reconstructed surfaces of Si(001)and Ge(001), respectively. Calculated surface core-level shifts are obtained both with and withoutfinal state effects included. Significant core-level shifts are found within the four outermost atomiclayers. A combination of the theoretical results and high-resolution photoemission data facilitatea detailed assignment of the atomic origins of the various components identified in the core-levelspectra of both Si(001) and Ge(001).

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-54177 (URN)10.1103/PhysRevB.81.125443 (DOI)000276248900160 ()
Note
Original Publication: Johan Eriksson and Roger Uhrberg, Surface core-level shifts on clean Si(001) and Ge(001) studied with photoelectron spectroscopy and DFT calculations, 2010, Physical Review B. Condensed Matter and Materials Physics, (81), 12, 125443. http://dx.doi.org/10.1103/PhysRevB.81.125443 Copyright: American Physical Society http://www.aps.org/ Available from: 2010-03-01 Created: 2010-03-01 Last updated: 2010-04-19
4. Atomic and electronic structures of the ordered 2√3 × 2√3 andthe molten 1×1 phase on the Si(111):Sn surface
Open this publication in new window or tab >>Atomic and electronic structures of the ordered 2√3 × 2√3 andthe molten 1×1 phase on the Si(111):Sn surface
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 23, 235410- p.Article in journal (Refereed) Published
Abstract [en]

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.

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-54178 (URN)10.1103/PhysRevB.81.235410 (DOI)000278482800003 ()
Note
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.81.235410 Copyright: American Physical Society http://www.aps.org/ Available from: 2010-03-01 Created: 2010-03-01 Last updated: 2012-02-06
5. Electronic structure of the thallium induced 2×1 reconstruction on Si(001)
Open this publication in new window or tab >>Electronic structure of the thallium induced 2×1 reconstruction on Si(001)
(English)Manuscript (preprint) (Other academic)
Abstract [en]

With a Tl coverage of one monolayer, a 2×1 reconstruction is formed on the Si(001) surfaceat room temperature. In this study, low temperature angle resolved photoelectron spectroscopy(ARPES) data reveal four surface state bands associated with this Tl induced reconstruction.Calculated surface state dispersions, obtained using the “pedestal + valley-bridge” model, are foundto be similar to those obtained using ARPES. Inclusion of spin-orbit coupling in the calculations isfound to be important to arrive at these results. A known effect of the strong spin-orbit coupling isthe reluctance of the Tl 6s2 electrons to participate in the bonding, i.e., the inert pair effect. In thecalculations, inclusion of spin-orbit coupling results in a ~5 eV downshift of the Tl 6s2 electrons.

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-54179 (URN)
Available from: 2010-03-01 Created: 2010-03-01 Last updated: 2010-03-04
6. Core-level photoemission study of thallium adsorbed on a Si(111)-(7×7) surface: Valence state of thallium and the charge state of surface Si atoms
Open this publication in new window or tab >>Core-level photoemission study of thallium adsorbed on a Si(111)-(7×7) surface: Valence state of thallium and the charge state of surface Si atoms
Show others...
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 7, 075335- p.Article in journal (Refereed) Published
Abstract [en]

The coverage-dependent valence state of Tl adsorbed on a Si(111)-(7×7) surface and the coverage dependence of the charge states of surface Si atoms have been investigated by high-resolution core-level photoelectron spectroscopy. Although two different reconstructions were observed in low-energy electron diffraction at different coverages, a (1×1) pattern at a Tl coverage of 1 monolayer (ML) and a (√3×√3) pattern at a coverage of 1∕3 ML, the binding energy of the Tl 5d core-level was the same at Tl coverages up to 1 ML. Taking the valence state on a (1×1) surface reported in the literature into account, we conclude that the valence state of Tl is 1+, and that the 6s2 electrons of Tl are inactive as an inert pair in the Tl-Si bonding on a Si(111) surface at a coverage of 1 ML and below. In the Si 2p core-level spectra, one surface component was observed on the (1×1) surface, and three surface components were observed on the (√3×√3) surface. The binding energies and intensities of the Si 2p surface components indicate that the charge state of the surface Si atoms on Tl∕Si(111)-(1×1) is the same as that of the (√3×√3) surfaces induced by the other group III metals, but they are different on the Tl∕Si(111)-(√3×√3) surface.

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-36299 (URN)10.1103/PhysRevB.74.075335 (DOI)000240238800086 ()30915 (Local ID)30915 (Archive number)30915 (OAI)
Available from: 2013-03-26 Created: 2009-10-10 Last updated: 2013-03-26Bibliographically approved
7. Photoemission study of the thallium induced Si(111)-´`3x´`3 surface
Open this publication in new window or tab >>Photoemission study of the thallium induced Si(111)-´`3x´`3 surface
2007 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 601, no 22, 5258-5261 p.Article in journal (Refereed) Published
Abstract [en]

We have investigated the surface electronic structure of the Tl induced Si (1 1 1) - (sqrt(3) × sqrt(3)) surface by using angle-resolved photoelectron spectroscopy. Three semiconducting surface states were observed in the gap of the bulk band projection. Of these three states, the one, whose binding energy is approximately 0.3 eV, hardly disperses. Regarding the two other states, we discuss their properties by comparing their dispersion behaviors with those of the surface states of the other group III metal (Al, Ga and In) induced (sqrt(3) × sqrt(3)) reconstructions. The split observed at the over(G, -) point and the smaller dispersion widths of these two states indicate that the origins of the surface states of the Tl induced (sqrt(3) × sqrt(3)) reconstruction are not the same as those of the Al, Ga and In induced (sqrt(3) × sqrt(3)) reconstructions. These results support the idea that the atomic structure of the Tl / Si (1 1 1) - (sqrt(3) × sqrt(3)) surface is different from that of the (sqrt(3) × sqrt(3)) reconstructions induced by other group III metals, which was proposed in the literature.

Keyword
Angle-resolved photoemission, Low-energy electron diffraction, Silicon, Surface states, Surface structure, Thallium
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-39514 (URN)10.1016/j.susc.2007.04.245 (DOI)000251603200033 ()49106 (Local ID)49106 (Archive number)49106 (OAI)
Available from: 2009-10-10 Created: 2009-10-10 Last updated: 2012-02-06

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