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Single P and As dopants in the Si(001) surface

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posted on 2025-05-08, 20:48 authored by M. W. Radny, P. V. Smith, T. C. G. Reusch, O. Warschkow, N. A. Marks, H. Q. Shi, D. R. McKenzie, S. R. Schofield, N. J. Curson, M. Y. Simmons
Using first-principles density functional theory, we discuss doping of the Si(001) surface by a single substitutional phosphorus or arsenic atom. We show that there are two competing atomic structures for isolated Si–P and Si–As heterodimers, and that the donor electron is delocalized over the surface. We also show that the Si atom dangling bond of one of these heterodimer structures can be progressively charged by additional electrons. It is predicted that surface charge accumulation as a result of tip-induced band bending leads to structural and electronic changes of the Si–P and Si–As heterodimers which could be observed experimentally. Scanning tunneling microscopy (STM) measurements of the Si–P heterodimer on a n-type Si(001) surface reveal structural characteristics and a bias-voltage dependent appearance, consistent with these predictions. STM measurements for the As:Si(001) system are predicted to exhibit similar behavior to P:Si(001).

History

Journal title

Journal of Chemical Physics

Volume

127

Issue

18

Publisher

American Institute of Physics Inc.

Language

  • en, English

College/Research Centre

Faculty of Science and Information Technology

School

School of Environmental and Life Sciences

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