Structural, elastic, optoelectronic, and transport properties of Na-based halide double perovskites Na2CuMX6 (M = Sb, Bi, and X = Cl, Br) as renewable energy materials: A DFT insight

The structural, elastic, optoelectronic, and transport properties of the double perovskites Na 2 CuMX 6 (M = Sb, Bi, and X = Cl, Br) were investigated through the utilization of the DFT-based WIEN2k and BoltzTraP codes. We first explored the structural, electrical, and optical characteristics of Na...

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Vydáno v:Journal of materials research Ročník 38; číslo 20; s. 4609 - 4624
Hlavní autoři: Ayyaz, Ahmad, Murtaza, G., Umer, M., Usman, Ahmad, Raza, Hafiz Hamid
Médium: Journal Article
Jazyk:angličtina
Vydáno: Cham Springer International Publishing 28.10.2023
Springer Nature B.V
Témata:
Absorption spectra
Alternative energy
Antimony
Applied and Technical Physics
Biomaterials
Bismuth
Chemistry and Materials Science
Deformation
Elastic properties
Gibbs free energy
Heat of formation
Inorganic Chemistry
Lead
Materials Engineering
Materials Science
Nanotechnology
Optical properties
Optoelectronics
Perovskites
Photovoltaic cells
Physical properties
Point defects
Renewable energy
Renewable resources
Solar cells
Stability
Transport properties
Solar cell applications
Optoelectronic
DFT
Stability
Elastic
Transport properties
ISSN:0884-2914, 2044-5326
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Shrnutí:The structural, elastic, optoelectronic, and transport properties of the double perovskites Na 2 CuMX 6 (M = Sb, Bi, and X = Cl, Br) were investigated through the utilization of the DFT-based WIEN2k and BoltzTraP codes. We first explored the structural, electrical, and optical characteristics of Na 2 CuMX 6 using the generalized gradient approximations (GGA) and the GGA modified by the Tran-Balaha modified Becke-Johnson exchange potential (GGA + mBJ). The stability of structures was ensured by the tolerance factor. The mechanical stability was verified by employing Born Criteria, whereas estimated negative formation energy and Gibbs free energy confirmed thermodynamic stability. The indirect electronic bandgap nature was validated for all perovskites by computing electronic band structures. The absorption spectrum and other calculated optical parameters of Na 2 CuMX 6 between 1.7 and 3.4 eV hold notable importance in applications involving solar cells. The BoltzTraP code was utilized to execute the transport property calculations. The computational observations presented in this study hold significant value for future renewable energy applications. Graphical abstract The investigated materials Na2CuMX6 (M = Sb, Bi, and X = Cl, Br) have higher absorption and ZT values, which suggests that all the materials are suitable for photovoltaic and thermoelectric applications.
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ISSN:0884-2914
2044-5326
DOI:10.1557/s43578-023-01181-9