An ab initio based approach to optical properties of semiconductor heterostructures

L. C. Bannow, P. Rosenow, P. Springer, E. W. Fischer, J. Hader, J. V. Moloney, R. Tonner, S. W. Koch

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor alloy heterostructures. The parameters of an eight-band -Hamiltonian are fitted to the effective band structure of an appropriate alloy. The envelope function approach is applied to model the quantum well (QW) using the -wave functions and eigenvalues as starting point for calculating the optical properties of the heterostructure. It is shown that Luttinger parameters derived from band structures computed with the TB09 density functional reproduce extrapolated values. The procedure is illustrated by computing the absorption spectra for a (AlGa)As/Ga(AsP)/(AlGa)As QW system with varying phosphide content in the active layer.

Original languageEnglish (US)
Article number065001
JournalModelling and Simulation in Materials Science and Engineering
Issue number6
StatePublished - Jun 7 2017


  • Semiconductors
  • absorption
  • density functional theory
  • k • p-theory
  • semiconductor Bloch equations

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications


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