Ab initio description of optoelectronic properties at defective interfaces in solar cells

Philippe Czaja, Massimo Celino, Simone Giusepponi, Michele Gusso, Urs Aeberhard

Research output: Contribution to conferencePaper

2 Citations (Scopus)

Abstract

In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface and in bulk a-Si:H, in particular with respect to the impact of material inhomogeneities. The microscopic information is used to extract macroscopic material properties, and to identify localized defect states, which govern the recombination properties encoded in quantities such as capture cross sections used in the Shockley- Read-Hall theory. To this end, atomic configurations for a-Si:H and a- Si:H/c-Si interfaces are generated using molecular dynamics. Density functional theory calculations are then applied to these configurations in order to obtain the electronic wave functions. These are analyzed and characterized with respect to their localization and their contribution to the (local) density of states. GW calculations are performed for the a-Si:H configuration in order to obtain a quasi-particle corrected absorption spectrum. The results suggest that the quasi-particle corrections can be approximated through a scissors shift of the Kohn-Sham energies.
Original languageEnglish
DOIs
Publication statusPublished - 2017
Event1st JARA-HPC Symposium on High-Performance Scientific Computing, JHPCS 2016 - Aachen, Germany
Duration: 1 Jan 2017 → …

Conference

Conference1st JARA-HPC Symposium on High-Performance Scientific Computing, JHPCS 2016
CountryGermany
CityAachen
Period1/1/17 → …

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All Science Journal Classification (ASJC) codes

  • Theoretical Computer Science
  • Computer Science(all)

Cite this

Czaja, P., Celino, M., Giusepponi, S., Gusso, M., & Aeberhard, U. (2017). Ab initio description of optoelectronic properties at defective interfaces in solar cells. Paper presented at 1st JARA-HPC Symposium on High-Performance Scientific Computing, JHPCS 2016, Aachen, Germany. https://doi.org/10.1007/978-3-319-53862-4_10