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29 March 2024
 
  » arxiv » cond-mat/9705007

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An analysis of photoemission and inverse photoemission spectra of Si(111) and sulphur-passivated InP(001) surfaces
M.W.C. Dharma-wardana ; Z. Tian ; Z.H. Lu ; L.J. Lewis ;
Date 1 May 1997
Subject cond-mat
Affiliation1,2), Z.H. Lu , and L.J. Lewis ( Institute for Microstructural Sciences, National Research Council, Ottawa, Canada Departement de physique et GCM, Universite de Montreal, Montreal, Canada
AbstractPhotoemission (PES) and inverse-photoemission spectra (IPES) for the sulphur-passivated InP(001) surface are compared with theoretical predictions based on density-functional calculations. As a test case for our methods, we also present a corresponding study of the better known Si(111) surface. The reported spectra for InP(001)-S agree well with the calculated ones if the surface is assumed to consist of a mixture of two phases, namely, the fully S-covered $(2 imes2)$-reconstructed structure, which contains four S atoms in the surface unit-cell, and a $(2 imes2)$ structure containing two S and two P atoms per unit cell. The latter has recently been identified in total-energy calculations as well as in core-level spectra of S-passivated Si(111)-$(2 imes1)$ is in excellent agreement with the calculations. The comparison of the experimental-PES with our calculations provides additional considerations regarding the nature of the sample surface. It is also found that the commonly-used density-of-states approximation to the photo- and inverse- photoemission spectra is not valid for these systems.
Source arXiv, cond-mat/9705007
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