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.
*This work is supported by Theta Early Science Program at Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility under Contract DE-AC02-06CH11357.
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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
