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

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Abstract

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 Na2AgSbF6 and Na2AgSbI6, 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).

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Data and materials will be available on reasonable request.

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Authors and Affiliations

  1. Department of Physics, University of Rajasthan, Jaipur, Rajasthan, 302004, India

    Sunita Kumari & Sarita Kumari

  2. School of Basic and Applied Sciences, Nirwan University Jaipur, Jaipur, Rajasthan, 303305, India

    Peeyush Kumar Kamlesh

  3. Department of Applied Physics, Mahatma Jyotiba Phule Rohilkhand University, Bareilly, Uttar Pradesh, 243006, India

    Lalit Kumari & Sudhir Kumar

  4. Department of Physics, Institute of Applied Sciences & Humanities, G. L. A. University, Mathura, Uttar Pradesh, 281406, India

    Rashmi Singh

  5. Department of Physics, School of Engineering, University of Petroleum & Energy Studies, Dehradun, Uttarakhand, 248007, India

    Rajeev Gupta

  6. School of Allied Sciences, Dev Bhoomi Uttarakhand University, Dehradun, Uttarakhand, 248007, India

    Manendra S. Chauhan

  7. Division of Research & Innovation, School of Applied and Life Sciences, Uttaranchal University, Dehradun, Uttarakhand, 284007, India

    Upasana Rani & Ajay Singh Verma

  8. University Centre for Research & Development, Department of Physics, Chandigarh University, Mohali, Punjab, 140413, India

    Ajay Singh Verma

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  1. Sunita Kumari
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  2. Peeyush Kumar Kamlesh
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  3. Lalit Kumari
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  5. Sarita Kumari
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  6. Rashmi Singh
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  7. Rajeev Gupta
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  9. Upasana Rani
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  10. Ajay Singh Verma
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Contributions

Sunita Kumari: Investigation, writing original draft; Peeyush Kumar Kamlesh: methodology; Lalit Kumari: data curation; Sudhir Kumar: software; Sarita Kumari: supervision; Rashmi Singh: visualization; Rajeev Gupta: conceptualization; Manendra S. Chauhan: validation; Upasana Rani: resources; Ajay Singh Verma: writing—reviewing and editing.

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Correspondence to Ajay Singh Verma.

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Kumari, S., Kamlesh, P.K., Kumari, L. et al. Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials. J Mol Model 29, 195 (2023). https://doi.org/10.1007/s00894-023-05599-0

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