Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

• Published in: Journal of molecular modeling Vol. 29; no. 6; p. 195
• Main Authors: Kumari, Sunita, Kamlesh, Peeyush Kumar, Kumari, Lalit, Kumar, Sudhir, Kumari, Sarita, Singh, Rashmi, Gupta, Rajeev, Chauhan, Manendra S., Rani, Upasana, Verma, Ajay Singh
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.06.2023; Springer Nature B.V
• Subjects: absorbance; Absorptivity; Austria; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; dielectric properties; Dynamic stability; electrical conductivity; Electrical resistivity; Electronic structure; Figure of merit; Lead free; Mathematical analysis; Molecular Medicine; Original Paper; Parameters; Perovskites; Phonons; Photovoltaic cells; Plane waves; Power factor; Seebeck effect; semiconductors; solar energy; Spectra; Theoretical and Computational Chemistry; Thermal stability; Thermoelectric materials; Austria; Seebeck coefficient; Dielectric constant; Halide double perovskite; Refractive index; Figure of merit
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-023-05599-0

Context Herein, we have studied progressively novel metal lead-free halide double perovskite renewable energy materials. Due to their potential use in electronic devices, researchers have investigated these materials with a lot of interest. From the electronic structure, we have found that these are the indirect band gap semiconductors within the range between 1.273 and 3.986 eV. Optical parameters such as dielectric constant, electrical conductivity, and absorption coefficient have also been investigated, which have shown that these materials have potential use in photovoltaics. We have checked stability issues by thermodynamic parameters and phonon spectra. We have found them thermally stable; however, the phonon spectra show their dynamical instability and except for Na 2 AgSbF 6 and Na 2 AgSbI 6 , the remaining compounds are weak in mechanical stability. For another futuristic purpose, thermoelectric parameters such as Seebeck coefficient, power factor, and figure of merit have also been calculated, which again verifies that these materials may be very useful in thermoelectric devices. Most of the parameters have been computed for the first time. Methods We have performed this computational work using WIEN2k simulation code, which is based on the full-potential linearized augmented plane wave (FP-LAPW) technique. It is one of the most reliable techniques to calculate the photovoltaic properties of semiconducting perovskites. The interaction between ion-core and valence electrons was dealt with within the PAW technique as implemented in Vienna Ab initio Simulation Package (VASP).