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  Theoretical Study on the Diffusion Mechanism of Cd in the Cu-Poor Phase of CuInSe2 Solar Cell Material

Kiss, J., Gruhn, T., Roma, G., & Felser, C. (2013). Theoretical Study on the Diffusion Mechanism of Cd in the Cu-Poor Phase of CuInSe2 Solar Cell Material. The Journal of Physical Chemistry C, 117(49), 25933-25938. doi:10.1021/jp4087877.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0017-C12B-A Version Permalink: http://hdl.handle.net/21.11116/0000-0001-6A09-F
Genre: Journal Article

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 Creators:
Kiss, Janos1, Author              
Gruhn, Thomas2, Author
Roma, Guido2, Author
Felser, Claudia3, Author              
Affiliations:
1Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
2External Organizations, ou_persistent22              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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 Abstract: We have employed first-principles static and molecular dynamics (MD) calculations with semilocal and screened-exchange hybrid density functionals to study the diffusion of Cd in bulk CuIn5Se8, a copper-poor ordered vacancy compound of CuInSe2. The diffusion mechanism and the underlying kinetics/energetics were investigated by combining ab initio metadynamics simulations and nudged elastic band (NEB) calculations. We found that the migration of Cd occurs via a kick-out of Cu atoms, assisted by the pristine vacancies that are constitutive of this compound, and follows a double-hump energy profile. The rate-limiting step has a barrier of about 1 eV at 0 K but reduces to 0.3 eV at 850 K, pointing out non-negligible dynamical effects. Hybrid functional calculations reveal that Cd impurities are doubly positively charged (Cd2+) in p-type and intrinsic conditions. The position of the 0/2+ charge transition level explains why Cd impurities do not constitute deep traps for carriers, making them not harmful for the solar cell device.

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 Dates: 2013-11-19
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000328529800008
DOI: 10.1021/jp4087877
 Degree: -

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Title: The Journal of Physical Chemistry C
  Other : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington DC : American Chemical Society
Pages: - Volume / Issue: 117 (49) Sequence Number: - Start / End Page: 25933 - 25938 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766