Berlin 2018 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 47: Theory of electronic structure

HL 47.3: Vortrag

Donnerstag, 15. März 2018, 16:45–17:00, EW 202

Empirical Band Gap Correction for DFT based Calculations — •Jens Hühnert^1,2, Anastasia Karpulevich^1,2, and Gabriel Bester^1,2 — ¹Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117, D-20146 Hamburg, Germany — ²The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany

An empirical correction scheme is used on DFT-based effective pseudopotential calculations to reproduce the experimental bulk band structure of II-VI (CdTe, ZnTe) and III-V (InAs, GaAs, GaP) semiconductors. The local potential as well as the non-local potentials can be corrected with a maximum of 4 parameters. The main focus of the correction is the band gap and the effective electron mass. It will be shown on the example of InAs that the bulk correction is transferrable to quantum dots to reach a good agreement with experimental results.