Ultra-low thermal conductivity of orthorhombic CH3NH3SnI3: A first principles investigation

Sharma, V. K. and Kanchana, V. and et al, . (2020) Ultra-low thermal conductivity of orthorhombic CH3NH3SnI3: A first principles investigation. Journal of Solid State Chemistry, 290 (121541). p. 121541. ISSN 0022-4596

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Here, we report the first principles studies of the mechanical, dynamical, electronic and thermal conductivity in the orthorhombic phase of CH3NH3SnI3, which belong to perovskite family. The mechanical and dynamical properties ensure the stability of the investigated system. The electronic structure properties reveal the semiconducting nature with narrow band gap of 0.5 ​eV. The detailed analysis of other phonon based properties like phonon lifetime, mean free path along with phonon spectrum reveal the enhanced phonon-phonon interactions, which are responsible for ultra low value of lattice thermal conductivity, which is the main highlights of the present work.

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IITH Creators:
IITH CreatorsORCiD
Kanchana, VenkatakrishananUNSPECIFIED
Item Type: Article
Uncontrolled Keywords: ynamical properties; First-principles investigations; First-principles study; Lattice thermal conductivity; Low thermal conductivity; Orthorhombic phase; Phonon lifetimes; Phonon-phonon interactions
Subjects: Physics
Divisions: Department of Physics
Depositing User: . LibTrainee 2021
Date Deposited: 16 Jul 2021 06:00
Last Modified: 17 Jun 2022 09:39
URI: http://raiith.iith.ac.in/id/eprint/8346
Publisher URL: http://doi.org/10.1016/j.jssc.2020.121541
OA policy: https://v2.sherpa.ac.uk/id/publication/12838
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