A theoretical investigation of structural, mechanical, electronic and thermoelectric properties of orthorhombic CH3NH3PbI3

Ibrahim Omer A. Ali (), Daniel P. Joubert and Mohammed S. H. Suleiman
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Ibrahim Omer A. Ali: The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand
Daniel P. Joubert: The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand
Mohammed S. H. Suleiman: Imam Abdulrahman Bin Faisal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 10, 1-8

Abstract: Abstract The structural, mechanical, electronic and thermoelectric properties of the low temperature orthorhombic perovskite phase of CH3NH3PbI3 have been investigated using density functional theory (DFT). Elastic parameters bulk modulus B, Young’s modulus E, shear modulus G, Poisson’s ratio ν and anisotropy value A have been calculated by the Voigt–Reuss–Hill averaging scheme. Phonon dispersions of the structure were investigated using a finite displacement method. The relaxed system is dynamically stable, and the equilibrium elastic constants satisfy all the mechanical stability criteria for orthorhombic crystals, showing stability against the influence of external forces. The lattice thermal conductivity was calculated within the single-mode relaxation-time approximation of the Boltzmann equation from first-principles anharmonic lattice dynamics calculations. Our results show that lattice thermal conductivity is anisotropic, and the corresponding lattice thermal conductivity at 150 K was found to be 0.189, 0.138, and 0.530 Wm−1K−1 in the a, b, and c directions. Electronic structure calculations demonstrate that this compound has a DFT direct band gap at the gamma point of about 1.57 eV. The electronic transport properties have been calculated by solving the semiclassical Boltzmann transport equation on top of DFT calculations, within the constant relaxation time approximation. The Seebeck coefficient S is almost constant from 50 to 150 K. At temperatures 100 and 150 K, the maximal figure of merit is found to be 0.06 and 0.122 in the direction of the c-axis, respectively.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-90312-5

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