Dielectric properties of interfaces

ORAL

Abstract

The description of dielectric properties of interfaces is a key ingredient for models of heterogeneous materials. We investigated several interfaces, including Si/Si3N4, Si/H2O, Si/vacuum, using first principle electronic structure methods. We present a definition of the dielectric response of a semiconducting interface obtained by using a spectral decomposition of the dielectric matrix, and by localizing its eigenvectors in appropriately chosen regions of space. The interfacial dielectric response is then used to define an electronic thickness of the interface and spatial dependent band offsets.

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Presenters

  • Huihuo Zheng

    Leadership Computing Facility, Argonne National Laboratory

Authors

  • Huihuo Zheng

    Leadership Computing Facility, Argonne National Laboratory

  • Marco Govoni

    Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering and Materials Science Division, Argonne National Lab, Argonne National Laboratory; University of Chicago, Insitute for Molecular Engineering and Materials Science Division, Argonne National Lab, Materials Science Division , Argonne National Laboratory, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago

  • Giulia Galli

    Institute for Molecular Engineering, University of Chicago, Univ of Chicago, University of Chicago, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, Univ of Chicago