Interfacial Properties and Growth Dynamics of Semiconductor Interfaces

Phil Rosenow (), Andreas Stegmüller (), Lisa Pecher () and Ralf Tonner ()
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Phil Rosenow: Fachbereich Chemie, Hans-Meerwein-Straße, Philipps-Universität Marburg
Andreas Stegmüller: Fachbereich Chemie, Hans-Meerwein-Straße, Philipps-Universität Marburg
Lisa Pecher: Fachbereich Chemie, Hans-Meerwein-Straße, Philipps-Universität Marburg
Ralf Tonner: Fachbereich Chemie, Hans-Meerwein-Straße, Philipps-Universität Marburg

A chapter in High Performance Computing in Science and Engineering ’15, 2016, pp 199-213 from Springer

Abstract: Abstract We present computational results on dynamics and properties of semiconductor materials and interfaces. The adsorption of cyclooctyne on silicon can be shown to proceed barrierless into an on-top structure. Comparing different interfaces of the GaP/Si system, a preference for mixed interfaces (i.e. not purely Si/Ga or Si/P) can be found and understood in terms of the electrostatic potential across the interface and chemical bonding specifics. In further work, the electronic structure of mixed III/V semiconductors will be studied in the way described here for GaAs and used for the prediction of optical properties.

Keywords: Adsorption Mode; Nudge Elastic Band; True Random Number Generator; Periodic Density Functional Theory; Density Functional Theory Code (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1007/978-3-319-24633-8_13

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