TY - JOUR
T1 - Core-level shifts of InP(1 0 0)(2 × 4) surface
T2 - Theory and experiment
AU - Punkkinen, M. P.J.
AU - Laukkanen, Pasi
AU - Ahola-Tuomi, M.
AU - Pakarinen, Janne
AU - Kuzmin, M.
AU - Tukiainen, A.
AU - Perälä, R. E.
AU - Lång, J.
AU - Ropo, M.
AU - Kokko, K.
AU - Vitos, L.
AU - Johansson, B.
AU - Pessa, M.
AU - Väyrynen, I. J.
PY - 2009/8/15
Y1 - 2009/8/15
N2 - Surface core-level shifts (SCLSs) of the (2 × 4)-reconstructed InP(1 0 0) 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. Laukkanen, J. Pakarinen, M. Ahola-Tuomi, M. Kuzmin, R. E. Perälä, I. J. Väyrynen, A. Tukiainen, V. Rimpiläinen, 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(1 0 0)(2 × 4) SCLSs are solved. In particular, it is shown that the lowest SCLS of P 2p of the InP(1 0 0)(2 × 4) arises from the topmost In-P dimers.
AB - Surface core-level shifts (SCLSs) of the (2 × 4)-reconstructed InP(1 0 0) 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. Laukkanen, J. Pakarinen, M. Ahola-Tuomi, M. Kuzmin, R. E. Perälä, I. J. Väyrynen, A. Tukiainen, V. Rimpiläinen, 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(1 0 0)(2 × 4) SCLSs are solved. In particular, it is shown that the lowest SCLS of P 2p of the InP(1 0 0)(2 × 4) arises from the topmost In-P dimers.
KW - Ab initio calculations
KW - Indium-phosphide (InP)
KW - Single crystal surfaces
KW - Surface core level shift (SCLS)
KW - Surface reconstruction
UR - https://www.scopus.com/pages/publications/68149154867
U2 - 10.1016/j.susc.2009.07.003
DO - 10.1016/j.susc.2009.07.003
M3 - Article
AN - SCOPUS:68149154867
SN - 0039-6028
VL - 603
SP - 2664
EP - 2668
JO - Surface Science
JF - Surface Science
IS - 16
ER -