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Electronic band structure and thermoelectric properties of CH3NH3PbI3, CsSnI3 and CH3NH3SnI3: ab initio approach
Russian version
Zhukov V. P. 1, Сhulkov E. V.2
1Institute of Solid State Chemistry, Russian Academy of Sciences, Ural Branch, Yekaterinburg, Russia
2HSE University, Мoscow, Russia
Email: zhukov_vladlen@mail.ru, evguenivladimirovich.tchoulkov@ehu.eus
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Theoretical modeling "from the first principles" of the electronic band structure and thermoelectric properties of iodides CH3NH3PbI3, CsSnI3 and CH3NH3SnI3 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 CsSnI3 compound. Keywords: electronic band structure, PAW method, theory of Boltzmann, transport properties, Pb and Sn halides, methilammonium ion.
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