Atomistic approach for modeling metal-semiconductor interfaces

Daniele Stradi, Umberto Martinez, Anders Blom, Mads Brandbyge, Kurt Stokbro

    Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review


    We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces properly due to a poor representation of space-charge effects.
    Original languageEnglish
    Title of host publicationProceedings of the 16th International Conference on Nanotechnology
    Number of pages4
    Publication date2016
    ISBN (Electronic)9781509014934
    Publication statusPublished - 2016
    EventIEEE 16th International Conference on Nanotechnology - Sendai, Japan
    Duration: 22 Aug 201625 Aug 2016


    ConferenceIEEE 16th International Conference on Nanotechnology

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