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

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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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The article was received on 05 Apr 2017, accepted on 20 Jun 2017 and first published on 20 Jun 2017

Article type: Paper
DOI: 10.1039/C7CP02192E
Citation: Phys. Chem. Chem. Phys., 2017,19, 17799-17804
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    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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