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Issue 96, 2015
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Organic–inorganic hybrid perovskites ABI3 (A = CH3NH3, NH2CHNH2; B = Sn, Pb) as potential thermoelectric materials: a density functional evaluation

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Abstract

To assess the feasibility of the organic–inorganic perovskite iodides ABI3 (A = CH3NH3, NH2CHNH2; B = Sn, Pb; X = I) for thermoelectric applications, we estimated their figures of merit (ZTs) as well as that of Bi2Te3, which is optimized for temperatures around 300 K, as a function of chemical potential on the basis of density functional theory calculations. Our analysis employed the tetragonal structures (P4mm) of (CH3NH3)PbI3 and (CH3NH3)SnI3, the trigonal (P3m1) structure of (NH2CHNH2)PbI3, and the orthorhombic (Amm2) structure of (NH2CHNH2)SnI3 to examine their thermoelectric properties around room temperature. Our work reveals that the ZTs of electron-doped ABI3 perovskites can be as large as that of hole-doped Bi2Te3 whereas those of hole-doped ABI3 are rather smaller so that, in thermoelectric performance, electron-doped perovskites ABI3 can be as good as hole-doped Bi2Te3.

Graphical abstract: Organic–inorganic hybrid perovskites ABI3 (A = CH3NH3, NH2CHNH2; B = Sn, Pb) as potential thermoelectric materials: a density functional evaluation

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Publication details

The article was received on 29 Jun 2015, accepted on 09 Sep 2015 and first published on 10 Sep 2015


Article type: Paper
DOI: 10.1039/C5RA12536G
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2015,5, 78701-78707
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    Organic–inorganic hybrid perovskites ABI3 (A = CH3NH3, NH2CHNH2; B = Sn, Pb) as potential thermoelectric materials: a density functional evaluation

    C. Lee, J. Hong, A. Stroppa, M. Whangbo and J. H. Shim, RSC Adv., 2015, 5, 78701
    DOI: 10.1039/C5RA12536G

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