Effects of substitutional doping CsSn0.75A0.25I3 (A=B, Sb) in the thermoelectric properties of the B-γ phase from first principles

•A DFT study combined with the application of the Boltzmann transport equation.•Effects of p and n-type substitutional doping in the thermoelectric properties.•Thermoelectric power factor was enhanced by electrical conductivity increase.•Possibility to increase S2σ by achieving Fermi levels close to...

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Bibliographic Details
Published in:	Computational materials science Vol. 233; p. 112751
Main Authors:	Almodóvar, Jesús, Ramos, Victor, Valenzuela, Edgar
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 30-01-2024
Subjects:	Density functional theory Halide perovskite Lead-free Power factor enhancement Substitutional doping VBM RT CRTA MP Power factor enhancement SOC DOS Halide perovskite Lead-free CBM Substitutional doping BTE PBE DFT MA AIHPs PSCs BZ Density functional theory TEGs TMs PDOS
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