This title appears in the Scientific Report :
2017
Please use the identifier:
http://dx.doi.org/10.1007/978-3-319-53862-4_10 in citations.
Ab Initio Description of Optoelectronic Properties at Defective Interfaces in Solar Cells
Ab Initio Description of Optoelectronic Properties at Defective Interfaces in Solar Cells
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...
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Personal Name(s): | Czaja, Philippe |
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Celino, Massimo / Giusepponi, Simone / Gusso, Michele / Aeberhard, Urs (Corresponding author) | |
Contributing Institute: |
Photovoltaik; IEK-5 JARA - HPC; JARA-HPC |
Published in: |
High-Performance Scientific Computing / Di Napoli, Edoardo (Editor) ; Cham : Springer International Publishing, 2017, Chapter 10 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-53861-7=978-3-319-53862-4 ; doi:10.1007/978-3-319-53862-4 |
Imprint: |
Cham
Springer International Publishing
2017
|
Physical Description: |
111 - 124 |
ISBN: |
978-3-319-53861-7 (print) 978-3-319-53862-4 (electronic) |
DOI: |
10.1007/978-3-319-53862-4_10 |
Conference: | JHPCS16, Aachen (Germany), 2016-10-04 - 2016-10-05 |
Document Type: |
Contribution to a book Contribution to a conference proceedings |
Research Program: |
Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) Ab-initio description of transport and recombination at defective interfaces in solar cells Solar cells of the next generation |
Series Title: |
Lecture Notes in Computer Science
10164 |
Publikationsportal JuSER |
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. |