AA2 – Materials, Light, Devices



Data-Driven Electronic Structure Calculations for Nanostructures (DESCANT)

Project Heads

Thomas Koprucki, Alexander Mielke

Project Members

Oliver Marquardt (WIAS)

Project Duration

01.01.2019 – 31.12.2020

Located at



We develop multiscale models for calculating optoelectronic properties of semiconductor nanostructures (like nanowires or platelets), by combining strain and piezoelectric models  with a generalized multiband k · p approach. Theoretical analysis complements consistent data-driven identification of material parameters from up-to-date ab initio band structures.

Selected Publications

  1. P. Corfdir, O. Marquardt, R. B. Lewis, et al., Excitonic Aharonov–Bohm Oscillations in Core–Shell Nanowires, Adv. Mater. 31, 1805645 (2019)
  2. J. Lähnemann, M. O. Hill, J. Herranz, et al., Correlated Nanoscale Analysis of the Emission from Wurtzite versus Zincblende (In,Ga)As/GaAs Nanowire Core–Shell Quantum Wells, Nano Lett. 19, 4448 (2019)
  3. K. M. Gambaryan, T. Boeck, A. Trampert, and O. Marquardt,

    Nucleation Chronology and Electronic Properties of InAs1–xySbxPy Graded Composition Quantum Dots Grown on an InAs(100) Substrate, ACS Appl. Electron. Mater. 2, 646 (2020)

  4. O. Marquardt, M. A. Caro, T. Koprucki, et al., Multiband k · p model and fitting scheme for ab initio-based electronic structure parameters for wurtzite GaAs, Phys. Rev. B 101, 235147 (2020)
  5. S. Schulz, D. Chaudhuri, M. O’Donovan, et al., Multi-scale modeling of electronic, optical, and transport properties of III-N alloys and heterostructures, Proc. SPIE 1127416 (2020)

Selected Pictures

Electronic properties of In(As,Sb,P) graded-composition quantum dots
Top left: Cross-sectional bright-field transmission electron microscopy image of a typical In(As,Sb,P) graded-composition quantum dot. Bottom left: Schematic view of the quantum dot and its alloy composition profile. Right: Recombination energy between hole ground state and conduction band as a function of quantum dot height for different base diameters. The inset shows a typical hole ground state charge density in a graded-composition quantum dot.
Ab initio-based Parameter extraction for multiband k · p models
Band structure obtained from fitting a 16-band k · p model (black solid) to ab initio data (red dash-dotted) using low-discrepancy point sets. The initial guess is indicated as a blue dashed line.

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