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  Incorporation of Li dopant into Cu2ZnSnSe4 photovoltaic absorber: hybrid-functional calculations

Ghorbani, E., Mirhosseini, H., Kiss, J., & Felser, C. (2015). Incorporation of Li dopant into Cu2ZnSnSe4 photovoltaic absorber: hybrid-functional calculations. Journal of Physics D: Applied Physics, 48(48): 482001, pp. 1-4. doi:10.1088/0022-3727/48/48/482001.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-ABFC-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-69E8-4
Genre: Journal Article

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 Creators:
Ghorbani, Elaheh1, Author
Mirhosseini, Hossein2, Author              
Kiss, Janos2, Author              
Felser, Claudia3, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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 Abstract: We have studied the formation of Li extrinsic defects in Cu2ZnSnSe4 by first-principles hybrid functional calculations. Li atoms in the Cu site (Li-Cu) and Li atoms in the Se site (Li-Se) are the most and the least stable point defect, respectively. The formation energies of two Li interstitial defects with different numbers of nearest neighbors are the same. These interstitial point defects act as a donor but do not create gap states. Formation of the acceptor point defects (Li-Zn and Li-Sn) is less likely in p-type Cu2ZnSnSe4 compared with n-type Cu2ZnSnSe4. In contrast to Li-Zn which does not create gap states, the formation of Li-Sn creates two charge transition levels in the middle of the bandgap which might act as recombination centers. (Li-Li)(Cu) dumbbells are likely to form in p-type Cu2ZnSnSe4 but the probability of the formation of dumbbells decreases in favor of the formation of two Li-Cu point defects when the chemical potential of the electrons increases.

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Language(s): eng - English
 Dates: 2015-11-032015-11-03
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
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Title: Journal of Physics D: Applied Physics
  Abbreviation : J. Phys. D: Appl. Phys.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 48 (48) Sequence Number: 482001 Start / End Page: 1 - 4 Identifier: ISSN: 0022-3727
CoNE: /journals/resource/0022-3727