Quantum chemical studies of semiconductor surface chemistry using cluster models

Authors: Krishnan Raghavachari; Mathew D. Halls

Source: Molecular Physics, Volume 102, Number 4, February 20, 2004 , pp. 381-393(13)

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Abstract:

Modern quantum chemical methods can be used to investigate many properties of novel molecules and materials with predictive power. We have carried out accurate quantum chemical calculations with cluster models to investigate chemical reactions on semiconductor surfaces. The structure-property relationships that emerge from these studies are illustrated with particular emphasis on silicon as well as indium phosphide surface chemistry. Some new strategies that we have developed to provide a proper balance between covalent and dative bonding in compound semiconductors are discussed. Embedded cluster models have been used in some cases to include the effects of the surroundings on the active region. The structural and mechanistic understanding that emerges from our studies is illustrated by selected results on atomic layer deposition of Al₂O₃ on silicon and hydrogenation of P-rich and In-rich indium phosphide surfaces.

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268970410001675590

Affiliations: 1: Department of Chemistry Indiana University Bloomington IN 47405-7102 USA

Publication date: 2004-02-01

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