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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Vydané v:	Journal of materials research Ročník 38; číslo 20; s. 4609 - 4624
Hlavní autori:	Ayyaz, Ahmad, Murtaza, G., Umer, M., Usman, Ahmad, Raza, Hafiz Hamid
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Cham Springer International Publishing 28.10.2023 Springer Nature B.V
Predmet:	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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Abstract	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.
AbstractList	The structural, elastic, optoelectronic, and transport properties of the double perovskites Na2CuMX6 (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 Na2CuMX6 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 Na2CuMX6 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.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. 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.
Author	Ayyaz, Ahmad Murtaza, G. Raza, Hafiz Hamid Umer, M. Usman, Ahmad
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Snippet	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 structural, elastic, optoelectronic, and transport properties of the double perovskites Na2CuMX6 (M = Sb, Bi, and X = Cl, Br) were investigated through the...
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SubjectTerms	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
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Title	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
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