2024
DOI: 10.21203/rs.3.rs-4658673/v1
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Structural, optoelectronic, thermoelectric, and thermodynamic properties of novel copper-based halide double perovskites Cs 2 CuXCl 6 (X = Sb, As, Bi): First principles insights

Siham El Azze,
Meryem Ziati,
Morad El Baz
et al.

Abstract: In the present investigation, a complete physical study of electronic structure, optical, thermoelectric and thermodynamic properties have been done on a set of three lead-free double halide perovskite materials, Cs2CuXCl6; using the first principle calculation on the basis of Density Functional Theory and the theory of Boltzmann transport applied in the WIEN2K simulator program. When substituting the X with As, Sb and Bi cation in the double perovskite structure Cs2CuXCl6, interesting electronic and optical p… Show more

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