Speaker
Mr
Ibrahim Abdallah
(School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand)
Description
The stuctural stability, elastic constants, vibrational properties and lattice thermal conductivity of the orthorhombic CH3NH3PbI3 have been investigated using first-principles calculations. These calculations were based on density functional theory and were performed using a generalized gradient approximation parametrized by Perdew, Burke and Ernzerhof (PBE and PBEsol). The relaxed system is dynamicaly satble, while the equilibrium elastic constants satisfy all the mechanical stability criteria for an orthorhombic structure, showing stability against small distortions. The lattice thermal conductivity was calculated with the single-mode relaxation-time approximation and a full solution of the linearized phonon Boltzmann equation from first-principles anharmonic lattice dynamics calculations. We found that the lattice thermal conductivity of CH3NH3PbI3 is non-isotropic, with values of 0.134, 0.083, and 0.43 W m-1 K-1 in the directions x, y and z, respectively.
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
PhD
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
yes
Main supervisor (name and email)<br>and his / her institution
Daniel Joubert
daniel.joubert2@wits.ac.za
The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics,
University of the Witwatersrand, Johannesburg, Wits 2050, South Africa.
Apply to be<br> considered for a student <br> award (Yes / No)?
yes
Primary author
Mr
Ibrahim Abdallah
(School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand)
Co-authors
Prof.
Daniel Joubert
(School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg, Wits 2050, South Africa.)
Dr
Mahammed Suleiman
(Department of Basic Sciences, Imam Abdulrahman Bin Faisal University, Dammam, KSA.)
