| 1. |
- Lang, J. J. K., et al.
(författare)
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Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations
- 2011
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 605:9-10, s. 883-888
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Tidskriftsartikel (refereegranskat)abstract
- Tin (Sn) induced (1 x 2) reconstructions on GaAs(100) and InAs(100) substrates have been studied by low energy electron diffraction (LEED), photoelectron spectroscopy, scanning tunneling microscopy/spectroscopy (STM/STS) and ab initio calculations. The comparison of measured and calculated STM images and surface core-level shifts shows that these surfaces can be well described with the energetically stable building blocks that consist of Sn-III dimers. Furthermore, a new Sn-induced (1 x 4) reconstruction was found. In this reconstruction the occupied dangling bonds are closer to each other than in the more symmetric (1 x 2) reconstruction, and it is shown that the (1 x 4) reconstruction is stabilized as the adatom size increases.
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| 2. |
- Punkkinen, Marko P. J., et al.
(författare)
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Core-level shifts of InP(100)(2 x 4) surface : Theory and experiment
- 2009
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 603:16, s. 2664-2668
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Tidskriftsartikel (refereegranskat)abstract
- Surface core-level shifts (SCLSs) of the (2 x 4)-reconstructed InP(100) surface with the established mixed In-P dimer structure have been investigated by first-principles calculations and photoelectron spectroscopy. Theoretical values were calculated using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The obtained theoretical values are quite similar within both approximations. The found differences originate in the tiny structural differences. It is concluded that the expansion or contraction of the crystal lattice has smaller effect on the SCLSs than the geometrical details of the reconstruction, which suggests that the Madelung potential has the dominant effect on the SCLSs. The results support the presence of a P 2p peak at higher binding energy (BE) compared to bulk peak, as proposed with recent measurements [P. Laukkamen, J. Pakarinen, M. Ahola-Tuomi, M. Kuzmin, R. E. Perala, I. J. Vayrynen, A. Tukiainen, V. Rimpilainen, M. Pessa, M. Adell, J. Sadowski, Surf. Sci. 600 (2006) 3022], and reveal several hitherto not reported SCLSs. The calculated SCLSs reproduce the measured spectra within reasonable accuracy. Furthermore, the atomic origins of the InP(100)(2 x 4) SCLSs are solved. In particular, it is shown that the lowest SCLS of P 2p, of the InP(100)(2 x 4) arises from the topmost In-P dimers.
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| 3. |
- Laukkanen, P., et al.
(författare)
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Ultrathin (1x2)-Sn layer on GaAs(100) and InAs(100) substrates : A catalyst for removal of amorphous surface oxides
- 2011
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 98:23, s. 231908-1-231908-3
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Tidskriftsartikel (refereegranskat)abstract
- Amorphous surface oxides of III-V semiconductors are harmful in many contexts of device development. Using low-energy electron diffraction and photoelectron spectroscopy, we demonstrate that surface oxides formed at Sn-capped GaAs(100) and InAs(100) surfaces in air are effectively removed by heating. This Sn-mediated oxide desorption procedure results in the initial well-defined Sn-stabilized (1x2) surface even for samples exposed to air for a prolonged time. Based on ab initio calculations we propose that the phenomenon is due to indirect and direct effects of Sn. The Sn-induced surface composition weakens oxygen adsorption.
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| 4. |
- Punkkinen, Marko P. J., et al.
(författare)
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Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface
- 2009
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 80:23
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Tidskriftsartikel (refereegranskat)abstract
- We have studied, by means of ab initio calculations, the energetics and the atomic and electronic structures of various reconstructions induced by rare-earth metals (RE=Eu, Nd, Sm, and Yb) and Ba on Si(100) in the coverage range up to 0.5 monolayer. It is shown that Si dimer buckling is an important structural element for such systems, leading frequently to oblique surface lattice symmetries. The strong metal atom-silicon binding favors the increased amount of metal atoms per unit surface area, i.e., the (2x3) reconstruction with two metal atoms per unit cell is found to be energetically unstable with respect to the (2x1) reconstruction with three metal atoms per the same surface area [Eu/Si(100) and Yb/Si(100)]. The influence of the atomic size and the valence of the adsorbates is also investigated. In particular, it is found that an increase in atomic size stimulates the metal-metal repulsion, stabilizing the (2x3) configuration [Ba/Si(100)]. In the case of trivalent metals, the stabilization of the (2x3) is mediated by the loss of semiconducting state in the competing phases [Sm/Si(100) and Nd/Si(100)]. Our results demonstrate the importance of many factors, which account for the abundance of RE/Si(100) reconstructions. Finally, prominent atomic models are proposed for (2x3) and (2x6) reconstructions, and the character of the wavy "(1x2)" reconstruction is discussed. The simulated scanning tunneling microscopy images for the proposed (2x6) reconstruction are in a particularly good agreement with the complex experimental images.
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| 5. |
- Punkkinen, Marko P. J., et al.
(författare)
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Structure of ordered oxide on InAs(100) surface
- 2012
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 606:23-24, s. 1837-1841
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Tidskriftsartikel (refereegranskat)abstract
- It was recently found that oxygen induces ordered reconstructions on several III-V surfaces. The most oxygen-rich reconstruction shows (3x1) periodicity. Based on first-principles investigations, a detailed atomic model is presented for this reconstruction. The uncommon periodicity is attributed to the highly stable In - O - In trilayer below surface which also leads to stabilizing additional bonds within the surface layer. The strain induced by the trilayer is more effectively accommodated within the (3 x 1) reconstruction than within the competing (2 x 1) reconstruction due to smaller number of dimers. It is proposed that the experimentally found semiconductivity is reached by substitutional atoms within the surface layer. Suitable substitution preserves the magnitude of the bulk band gap. (C) 2012 Elsevier B.V. All rights reserved.
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| 6. |
- Kuzmin, M., et al.
(författare)
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Dimer-T(3) reconstruction of the Sm/Si(100)(2 x 3) surface studied by high-resolution photoelectron spectroscopy and density functional theory calculations
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:24, s. 245322-
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Tidskriftsartikel (refereegranskat)abstract
- Silicon dimer-containing reconstructions on Si(100) can be induced by submonolayer amounts of rare earth (RE) metals. The tilt of dimer bonds in such reconstructions can be controlled by the coverage and electronic properties of RE adsorbates. In this study, we have utilized improved high-resolution photoelectron spectroscopy with the synchrotron radiation and density functional theory (DFT) calculations to exploit the structural and electronic properties of the Sm/Si(100)(2 x 3) system. A careful analysis of photoelectron spectra, in combination with DFT calculations of surface core-level shifts for silicon atoms in energetically plausible structural models, has allowed us to establish the favorable atomic configuration of Sm/Si(100)(2 x 3) with a buckled Si dimer and to explain characteristic features of Si 2p line shape in detail. It is shown that the dimer buckling leads to a significant core-level binding-energy splitting of the first-layer Si atoms, affecting the lower-binding-energy region of Si 2p spectra drastically. An interpretation of the Si 2p line shape for RE/Si(100)(2 x 3) that is based on combined initial state and complete screening data is suggested. The mechanism underlying the buckling and symmetrization of silicon dimers in RE/Si(100) reconstructions is discussed.
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| 7. |
- Kuzmin, M., et al.
(författare)
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Photoemission and density functional theory study of Ge(100) : Clean surface and Yb-induced (2x4) reconstruction
- 2013
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Ingår i: Surface Science. - : Elsevier. - 0039-6028 .- 1879-2758. ; 615, s. 88-96
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Tidskriftsartikel (refereegranskat)abstract
- Clean and metal-adsorbed (100) surfaces of group-IV semiconductors, such as Si and Ge, often exhibit electronically and structurally similar reconstructions. However, the fundamental bulk properties of group-IV materials can have an impact on particular features of such systems, which are related, e.g., to final-state relaxation in photoemission and thus determine their spectral line shape. Here we have studied Yb/Ge(100)(2 x 4) reconstruction as well as clean Ge(100) surface by high-resolution photoelectron spectroscopy and ab initio calculations. An atomic geometry of both surfaces is thoroughly investigated. A detailed analysis of Ge 3d core-level photoemission, atomic origins of surface-shifted components, and final-state screening effects is presented. In particular, it is demonstrated that the core-hole screening plays an essential role in Ge 3d measurements, and that its amount in the complete screening model correlates well with the core-level binding energy of respective Ge atoms in the initial state. The results are discussed in the proper context of related reconstructions on Si(100).
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| 8. |
- Laukkanen, P., et al.
(författare)
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Formation and destabilization of Ga interstitials in GaAsN : Experiment and theory
- 2012
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 86:19, s. 195205-
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Tidskriftsartikel (refereegranskat)abstract
- Using first-principles total energy calculations we have found complex defects induced by N incorporation in GaAsN. The formation energy of the Ga interstitial atom is very significantly decreased due to local effects within the defect complex. The stability of the Ga interstitials is further increased at surfaces. The present results suggest that the energetically favorable Ga interstitial atoms are much more abundant in GaAsN than the previously considered N defects, which have relatively large formation energies. Our synchrotron radiation core-level photoemission measurements support the computational results. The formation of harmful Ga interstitials should be reduced by incorporating large group IV B atoms in GaAsN.
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| 9. |
- Punkkinen, Marko Patrick John, et al.
(författare)
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Oxidized In-containing III-V(100) surfaces : Formation of crystalline oxide films and semiconductor-oxide interfaces
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:19, s. 195329-
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Tidskriftsartikel (refereegranskat)abstract
- Previously found oxidized III-V semiconductor surfaces have been generally structurally disordered and useless for applications. We disclose a family of well-ordered oxidized InAs, InGaAs, InP, and InSb surfaces found by experiments. The found epitaxial oxide-III-V interface is insulating and free of defects related to the harmful Fermi-level pinning, which opens up new possibilities to develop long-sought III-V metal-oxide-semiconductor transistors. Calculations reveal that the early stages in the oxidation process include only O-III bonds due to the geometry of the III-V(100)c(8 x 2) substrate, which is responsible for the formation of the ordered interface. The found surfaces provide a different platform to study the oxidation and properties of oxides, e. g., the origins of the photoemission shifts and electronic structures, using surface science methods.
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| 10. |
- Ahola-Tuomi, M., et al.
(författare)
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Properties of self-assembled Bi nanolines on InAs(100) studied by core-level and valence-band photoemission, and first-principles calculations
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 83:24, s. 245401-
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Tidskriftsartikel (refereegranskat)abstract
- We have studied self-assembled bismuth (Bi) nanolines on the Bi-terminated InAs(100) surface by core-level and valence-band photoelectron spectroscopy, and ab initio first-principles calculations. A structural model for this intriguing surface is suggested based on the comparison of the measured and calculated core-level shifts. Also, the atomic origins for the core-level shifts are proposed based on the calculations. A clear peak related to this surface was observed in the valence band 0.34 eV below the Fermi level, which can be used as a "fingerprint" of a well-ordered Bi/InAs(100) nanoline surface.
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