Dresden 2017 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 64: Poster: Photovoltaics and Optics

HL 64.6: Poster

Mittwoch, 22. März 2017, 15:00–19:00, P1C

Empirical electronic structure correction for DFT-based calculations — •Hanh Bui^{1, 2}, Jens Hühnert¹, Anastasia Karpulevich^{1, 2}, Peng Han¹, and Gabriel Bester^{1, 2} — ¹Institut fur Physikalische Chemie, Universität Hamburg, Grindelallee 117, D-20146 Hamburg, Germany — ²The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany

While DFT is extremely successful in the prediction of ground state properties and is already used as a data mining tool to design materials with certain target properties it suffers from significant deficiencies in the prediction of the electronic structure. The hope to interpret Kohn-Sham eigenvalues as quasiparticle levels to predict, e.g., optical band gaps is far from fulfilled in most semiconductors. We offer a simple correction scheme based on a modification of the non-local part of norm-conserving pseudopotentials that allows for a quantitative use of the electronic structure in nanostructures. The method is implemented with the AEP [1,2] framework and demonstrated for various semiconductor nanostructures.