Growth, Structural and Electronic Properties of Functional Semiconductors Studied by First Principles

Andreas Stegmüller, Phil Rosenow, Lisa Pecher, Nikolay Zaitsev and Ralf Tonner ()
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Andreas Stegmüller: Philipps-Universität Marburg
Phil Rosenow: Philipps-Universität Marburg
Lisa Pecher: Philipps-Universität Marburg
Nikolay Zaitsev: Philipps-Universität Marburg
Ralf Tonner: Philipps-Universität Marburg

A chapter in High Performance Computing in Science and Engineering ´16, 2016, pp 145-162 from Springer

Abstract: Abstract Ab initio calculations of thermodynamic, electronic and vibrational properties of functional semiconductor materials relevant for silicon photonics were performed. The thermodynamics of hydrogen coverage on Si(001) was investigated as important chemical growth processes depend on surface structure and govern the structural quality of the materials deposited. Exemplarily, the influence of strain and chemical effects on the band gaps was studied by the two optically active alloys Ga(NAsP) and dilute Ga(AsBi). Furthermore, electron-vibron coupling of NTCDA molecules in an interface with the Ag(111) surface was investigated, identifying interfacial dynamical charge transfer to occur and enable the detection of in-plane IR modes. The DFT calculations on electronic structure and dynamics have been found in good agreement with experimental observations.

Date: 2016
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-47066-5_11

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DOI: 10.1007/978-3-319-47066-5_11

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