Abstract:
Theoretical modeling “from the first principles” of the electronic band structure and thermoelectric properties of iodides CH$_3$NÍ$_3$PbI$_3$, CsSnI$_3$ and CH$_3$NH$_3$SnI$_3$ has been performed. The simulation method is based on the electron density functional theory, the theory of electron-phonon interaction, the Boltzmann–Onsager theory of thermoelectric properties, and the Slack method for calculating phonon thermal conductivity. For a wide range of carrier concentration, the temperature dependences of conductivity, Seebeck coefficient, thermal conductivity coefficient, power function, and thermoelectric figure of merit are calculated. The calculated values of the figure of merit indicate the possibility of obtaining thermoelectrics with higher efficiency based on such compounds. It is shown that the most promising for use as a thermoelectric material is the CsSnI$_3$ compound.
Keywords:electronic band structure, PAW method, theory of Boltzmann, transport properties, Pb and Sn halides, methilammonium ion.