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Methylthiol adsorption on GaAs(100)-(2 × 4) surface: Ab initio quantum-chemical analysis

  • Semiconductor Structures, Interfaces, and Surfaces
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Abstract

Quantum-chemical cluster calculations within the density functional theory are performed to study the mechanism of adsorption of the methylthiol molecule CH3SH on an As-As dimer on a GaAs (100) surface. It is shown that the adsorption of the molecule can proceed through dissociation of either the S-H or C-S bond. The lowest energy has the state of dissociative adsorption with the rupture of the C-S bond resulting in the formation of a methane molecule and sulfur adatom incorporated between surface arsenic atoms constituting the dimer. A somewhat higher energy has the state of dissociative adsorption with the rupture of the S-H bond. In this state the CH3S-radical is adsorbed at an arsenic atom constituting dimer and the hydrogen atom is adsorbed at a gallium atom bonded to this arsenic atom. These two states provide chemical and electronic passivation of the semiconductor surface.

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Authors and Affiliations

  1. Ioffe Physicotechnical Institute, Russian Academy of Sciences, Politekhnicheskaya ul. 26, St. Petersburg, 194021, Russia

    M. V. Lebedev

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  1. M. V. Lebedev
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Correspondence to M. V. Lebedev.

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Original Russian Text © M.V. Lebedev, 2008, published in Fizika i Tekhnika Poluprovodnikov, 2008, Vol. 42, No. 9, pp. 1065–1071.

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Lebedev, M.V. Methylthiol adsorption on GaAs(100)-(2 × 4) surface: Ab initio quantum-chemical analysis. Semiconductors 42, 1048–1054 (2008). https://doi.org/10.1134/S1063782608090091

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  • DOI: https://doi.org/10.1134/S1063782608090091

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