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Core-level shifts of InP(100)(2 x 4) surface: Theory and experiment
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2009 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 603, no 16, 2664-2668 p.Article in journal (Refereed) Published
Abstract [en]

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. (C) 2009 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2009. Vol. 603, no 16, 2664-2668 p.
Keyword [en]
Surface core level shift (SCLS), Ab initio calculations, Surface reconstruction, Indium-phosphide (InP), Single crystal surfaces
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:uu:diva-128280DOI: 10.1016/j.susc.2009.07.003ISI: 000269415500046OAI: oai:DiVA.org:uu-128280DiVA: diva2:331060
Available from: 2010-07-21 Created: 2010-07-20 Last updated: 2017-12-12Bibliographically approved

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Vitos, LeventeJohansson, Börje

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