Thermoelectric property analysis of CsSnX3 materials (X = I, Br, Cl)
2015 21st International Workshop on Thermal Investigations of ICs and Systems (THERMINIC)(2015)
摘要
The thermoelectric properties of CsSnI
3
are analysed with the ab initio first-principle density functional theory (DFT). Seebeck coefficient, electrical and thermal conductivities are calculated in order to determine the dimensionless figure of merit ZT. Knowing that CsSnI
3
is one of the perovskite series of materials that undergo complex phase transitions with temperature, the calculations are performed for different common phases. Several phases of CsSnBr
3
and CsSnCl
3
are also analysed as comparisons. For the same material, comparison of band structures showed that the band gap increases with phase transition from phase - α to phase - β then to phase - γ. And the ZT values show the same trend as the band gaps. CsSnCl
3
exhibits a higher ZT value than CsSnBr
3
and CsSnI
3
at phase-α.
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关键词
thermoelectric property analysis,ab initio first-principle,band gap,complex phase transition,perovskite series,figure of merit,electrical conductivity,thermal conductivity,Seebeck coefficient,DFT,density functional theory,CsSnI3,CsSnBr3,CsSnCl3
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