Based on density functional theory calculations, we show that an isolated Ge adatom on Si(001) triggers an exchange mechanism involving three atoms, which leads to the formation of a Si adatom and a mixed SiGe surface dimer. The activation energy calculated from first principles is sufficiently low (0.8 eV) to make such a process viable down to the lowest temperature (330 K) at which intermixing was reported. A second mechanism, with a higher barrier, is also proposed and shown to possibly contribute to the incorporation of Ge into deeper layers as experimentally observed at higher temperatures. © 2008 American Institute of Physics.

Zipoli, F., Cereda, S., Ceriotti, M., Bernasconi, M., Miglio, L., Montalenti, F. (2008). First principles study of Ge/Si exchange mechanisms at the Si(001) surface. APPLIED PHYSICS LETTERS, 92(19), 191908 [10.1063/1.2926683].

First principles study of Ge/Si exchange mechanisms at the Si(001) surface

BERNASCONI, MARCO;MIGLIO, LEONIDA;MONTALENTI, FRANCESCO CIMBRO MATTIA
2008

Abstract

Based on density functional theory calculations, we show that an isolated Ge adatom on Si(001) triggers an exchange mechanism involving three atoms, which leads to the formation of a Si adatom and a mixed SiGe surface dimer. The activation energy calculated from first principles is sufficiently low (0.8 eV) to make such a process viable down to the lowest temperature (330 K) at which intermixing was reported. A second mechanism, with a higher barrier, is also proposed and shown to possibly contribute to the incorporation of Ge into deeper layers as experimentally observed at higher temperatures. © 2008 American Institute of Physics.
Articolo in rivista - Articolo scientifico
Ge; Si; intermixing; ab initio
English
mag-2008
92
19
191908
191908
none
Zipoli, F., Cereda, S., Ceriotti, M., Bernasconi, M., Miglio, L., Montalenti, F. (2008). First principles study of Ge/Si exchange mechanisms at the Si(001) surface. APPLIED PHYSICS LETTERS, 92(19), 191908 [10.1063/1.2926683].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/2688
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