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Issue 64, 2014
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Site occupations of Zn in AgInSe2-based chalcopyrites responsible for modified structures and significantly improved thermoelectric performance

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Abstract

The band structures of AgInSe2-based semiconductors have been calculated and the lifting of the Fermi level toward the conduction band in AgInSe2 when Ag is replaced by Zn has been observed. This is mainly caused by the site occupation of Zn on the cation Ag site, which leads to the formation of the defect ZnAg1+ as an active donor. While the Fermi level lowers toward the valence band when In is replaced by Zn, due to the primary formation of an acceptor ZnIn1−. The ZT value reaches 0.95 ± 0.10 at ∼815 K through substituting Zn for Ag and In simultaneously. However, a higher ZT value of 1.05 ± 0.12 has been achieved by substituting an appropriate amount of Zn for Ag through largely enhancing the carrier concentration n and reducing the lattice thermal conductivity via modifying the crystal structure. Hence, we propose that when Ag is replaced by Zn in AgInSe2 there are at least two factors i.e. the carrier concentration n and bandgap Eg that govern the electrical property, and that the enhancement in carrier concentration n seems to have a more prominent effect than the widening of bandgap Eg does.

Graphical abstract: Site occupations of Zn in AgInSe2-based chalcopyrites responsible for modified structures and significantly improved thermoelectric performance

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Publication details

The article was received on 05 Apr 2014, accepted on 16 Jun 2014 and first published on 16 Jun 2014


Article type: Paper
DOI: 10.1039/C4RA03054K
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2014,4, 33897-33904
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    Site occupations of Zn in AgInSe2-based chalcopyrites responsible for modified structures and significantly improved thermoelectric performance

    L. Wang, P. Ying, Y. Deng, H. Zhou, Z. Du and J. Cui, RSC Adv., 2014, 4, 33897
    DOI: 10.1039/C4RA03054K

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