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Issue 27, 2017
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An investigation of Na-related defects in Cu2ZnSnSe4

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Abstract

Using hybrid density functional theory, here, we have investigated the electronic, defect and migration properties of Na-related defects in the earth-abundant solar cell absorber material Cu2ZnSnSe4 (CZTSe). We find that among all the Na-related defects, NaZn acts the same way as VCu and CuZn; it is an acceptor and contributes to the p-type conductivity. NaSn is a deep level defect, but it is energetically unfavorable and can be suppressed by the growth conditions. Besides, through migration energy analysis, we prove that Na can easily move in CZTSe through interstitial Na and Cu vacancy mediated mechanisms.

Graphical abstract: An investigation of Na-related defects in Cu2ZnSnSe4

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Article information


Submitted
05 Apr 2017
Accepted
20 Jun 2017
First published
20 Jun 2017

Phys. Chem. Chem. Phys., 2017,19, 17799-17804
Article type
Paper

An investigation of Na-related defects in Cu2ZnSnSe4

M. Han, X. Zhang and Z. Zeng, Phys. Chem. Chem. Phys., 2017, 19, 17799
DOI: 10.1039/C7CP02192E

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