FIRST PRINCIPLES CALCULATIONS OF THE ADSORPTION OF GROUP III METALS ON Si(001) AT HIGH TEMPERATURE

J. Cotzomi-Paleta, Gregorio H. Cocoletzi () and Noboru Takeuchi
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J. Cotzomi-Paleta: Instituto de Física, Universidad Autónoma de Puebla, Apartado postal J-48, Puebla 72570, Mexico
Gregorio H. Cocoletzi: Instituto de Física, Universidad Autónoma de Puebla, Apartado postal J-48, Puebla 72570, Mexico
Noboru Takeuchi: Centro de Ciencias de la Materia Condensada, Universidad Nacional Autónoma de México, Apartado Postal 2681, Ensenada, Baja California, 22800, Mexico

Surface Review and Letters (SRL), 2002, vol. 09, issue 05n06, 1641-1644

Abstract: First principles total energy calculations are performed to investigate the Si(001)-(3 × 4) reconstruction induced by the adsorption of group III metals (Ga, Al and In) when deposited at high temperatures. We have considered different models in our study and we have found that the pyramid-like structure proposed by Bunket al.for In on Si(001) yields the most stable atomic configuration in all cases. We present a detailed description of this surface reconstruction, and compare the structural parameters for Al, Ga and In.

Date: 2002
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DOI: 10.1142/S0218625X0200413X

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