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Title: Large Thermal Motion in Halide Perovskites

Authors:
; ORCiD logo; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
DOE - BASIC ENERGY SCIENCES
OSTI Identifier:
1393651
Resource Type:
Journal Article
Resource Relation:
Journal Name: Scientific Reports; Journal Volume: 7; Journal Issue: 1
Country of Publication:
United States
Language:
ENGLISH

Citation Formats

Tyson, T. A., Gao, W., Chen, Y. -S., Ghose, S., and Yan, Y. Large Thermal Motion in Halide Perovskites. United States: N. p., 2017. Web. doi:10.1038/s41598-017-09220-2.
Tyson, T. A., Gao, W., Chen, Y. -S., Ghose, S., & Yan, Y. Large Thermal Motion in Halide Perovskites. United States. doi:10.1038/s41598-017-09220-2.
Tyson, T. A., Gao, W., Chen, Y. -S., Ghose, S., and Yan, Y. 2017. "Large Thermal Motion in Halide Perovskites". United States. doi:10.1038/s41598-017-09220-2.
@article{osti_1393651,
title = {Large Thermal Motion in Halide Perovskites},
author = {Tyson, T. A. and Gao, W. and Chen, Y. -S. and Ghose, S. and Yan, Y.},
abstractNote = {},
doi = {10.1038/s41598-017-09220-2},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = 2017,
month = 8
}
  • Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH 3NH 3PbI 3 with a narrow transition (~5 K) near 327 K. Temperature dependent structural measurements reveal a persistent tetragonal structure with smooth changes in the atomic displacement parameters (ADPs) on crossing T*. We show that the ADPs for I ions yield extended flat regions in the potential wells consistent with the measured large thermal expansion parameter. Molecular dynamics simulations reveal that this material exhibits significant asymmetriesmore » in the Pb-I pair distribution functions. We also show that the intrinsically enhanced freedom of motion of the iodine atoms enables large deformations. This flexibility (softness) of the atomic structure results in highly localized atomic relaxation about defects and hence accounts for both the high carrier mobility as well as the structural instability.« less
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  • Controlling the flow of thermal energy is crucial to numerous applications ranging from microelectronic devices to energy storage and energy conversion devices. Here in this paper, we report ultralow lattice thermal conductivities of solution-synthesized, single-crystalline all-inorganic halide perovskite nanowires composed of CsPbI 3 (0.45 ± 0.05 W·m -1 ·K -1), CsPbBr 3 (0.42 ± 0.04 W·m -1·K -1), and CsSnI 3 (0.38 ± 0.04 W·m -1 ·K -1). We attribute this ultralow thermal conductivity to the cluster rattling mechanism, wherein strong optical–acoustic phonon scatterings are driven by a mixture of 0D/1D/2D collective motions. Remarkably, CsSnI 3 possesses a rare combinationmore » of ultralow thermal conductivity, high electrical conductivity (282 S·cm -1), and high hole mobility (394 cm 2 ·V -1 ·s -1). The unique thermal transport properties in all-inorganic halide perovskites hold promise for diverse applications such as phononic and thermoelectric devices. Furthermore, the insights obtained from this work suggest an opportunity to discover low thermal conductivity materials among unexplored inorganic crystals beyond caged and layered structures.« less
    Cited by 3
  • Controlling the flow of thermal energy is crucial to numerous applications ranging from microelectronic devices to energy storage and energy conversion devices. Here in this paper, we report ultralow lattice thermal conductivities of solution-synthesized, single-crystalline all-inorganic halide perovskite nanowires composed of CsPbI 3 (0.45 ± 0.05 W·m -1 ·K -1), CsPbBr 3 (0.42 ± 0.04 W·m -1·K -1), and CsSnI 3 (0.38 ± 0.04 W·m -1 ·K -1). We attribute this ultralow thermal conductivity to the cluster rattling mechanism, wherein strong optical–acoustic phonon scatterings are driven by a mixture of 0D/1D/2D collective motions. Remarkably, CsSnI 3 possesses a rare combinationmore » of ultralow thermal conductivity, high electrical conductivity (282 S·cm -1), and high hole mobility (394 cm 2 ·V -1 ·s -1). The unique thermal transport properties in all-inorganic halide perovskites hold promise for diverse applications such as phononic and thermoelectric devices. Furthermore, the insights obtained from this work suggest an opportunity to discover low thermal conductivity materials among unexplored inorganic crystals beyond caged and layered structures.« less
    Cited by 3
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