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Peer-reviewedCC BY-NCRSC advances

First-principles insights into double perovskite fluorides for energy harvesting applications

  • Muhammad Salman Khan1,2
  • Banat Gul3
  • Maha Abdallah Alnuwaiser4
  • Reem M. Alghanmi5
  • Mohammed A. Tashkandi6
  • Siti Maisarah Aziz2
6 affiliations
  1. 1Department of Physics, Abdul Wali Khan University Mardan 23200 Pakistan
  2. 2UniSZA Science and Medicine Foundation Centre, Universiti Sultan Zainal Abidin Gong Badak Campus 21300 Kuala Nerus Terengganu Malaysia
  3. 3National University of Sciences and Technology (NUST) Islamabad Pakistan
  4. 4Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University P.O. Box 84428 Riyadh 11671 Saudi Arabia
  5. 5Department of Chemistry, College of Science, University of Jeddah 21589 Jeddah Saudi Arabia
  6. 6Mechanical Engineering Department, College of Engineering, Northern Border University Arar Saudi Arabia
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Abstract

The DFT calculations utilizing the FP-LAPW approach were conducted for a detailed study of structural, electronic, optical, elastic, and thermoelectric properties of cubic K2TiHgF6 and Na2TiHgF6 Heusler fluorides. It was found that both materials have a cubic crystal structure of type Fm3̄m and display negative values of formation and cohesion energy, which indicates good thermodynamic stability, with the elastic parameters being consistent with the Born stability criteria. Calculations within the framework of the TB-mBJ approach reveal semiconductor nature, the band gap value for which amounts to 2.14 eV for K2TiHgF6 and 1.88 eV for Na2TiHgF6, with valence and conduction bands being composed of F 2p/Hg 5d and Ti 3d levels, respectively. Based on the optical computations, there are very low values of the static dielectric constant, good transparency below the absorption edge, high ultraviolet absorbance, high optical conductivity, and strong plasmon resonances at 6.5 to 8.0 eV, which suggest good ultraviolet photonic activity. The elastic moduli show moderate stiffness, low compressibility, low elastic anisotropy, and mechanically stable structures, with Na2TiHgF6 being more rigid compared to K2TiHgF6. From the thermoelectric analysis, it is evident that these compounds have with negative Seebeck coefficients, high electrical conductivity, and low thermal conductivity at high temperatures.

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Cite

BibTeXRIS
BibTeX
@article{khan2026firstprinciples,
  title = {{First-principles insights into double perovskite fluorides for energy harvesting applications}},
  author = {Muhammad Salman Khan and Banat Gul and Maha Abdallah Alnuwaiser and Reem M. Alghanmi and Mohammed A. Tashkandi and Siti Maisarah Aziz},
  journal = {RSC advances},
  year = {2026},
  month = oct,
  doi = {10.1039/d6ra07489h},
  url = {https://europepmc.org/article/PMC/PMC13656413},
  note = {CC BY-NC},
}
RIS
TY  - JOUR
TI  - First-principles insights into double perovskite fluorides for energy harvesting applications
AU  - Muhammad Salman Khan
AU  - Banat Gul
AU  - Maha Abdallah Alnuwaiser
AU  - Reem M. Alghanmi
AU  - Mohammed A. Tashkandi
AU  - Siti Maisarah Aziz
PY  - 2026
DA  - 2026/10/12
JO  - RSC advances
DO  - 10.1039/d6ra07489h
UR  - https://europepmc.org/article/PMC/PMC13656413
AB  - The DFT calculations utilizing the FP-LAPW approach were conducted for a detailed study of structural, electronic, optical, elastic, and thermoelectric properties of cubic K2TiHgF6 and Na2TiHgF6 Heusler fluorides. It was found that both materials have a cubic crystal structure of type Fm3̄m and display negative values of formation and cohesion energy, which indicates good thermodynamic stability, with the elastic parameters being consistent with the Born stability criteria. Calculations within the framework of the TB-mBJ approach reveal semiconductor nature, the band gap value for which amounts to 2.14 eV for K2TiHgF6 and 1.88 eV for Na2TiHgF6, with valence and conduction bands being composed of F 2p/Hg 5d and Ti 3d levels, respectively. Based on the optical computations, there are very low values of the static dielectric constant, good transparency below the absorption edge, high ultraviolet absorbance, high optical conductivity, and strong plasmon resonances at 6.5 to 8.0 eV, which suggest good ultraviolet photonic activity. The elastic moduli show moderate stiffness, low compressibility, low elastic anisotropy, and mechanically stable structures, with Na2TiHgF6 being more rigid compared to K2TiHgF6. From the thermoelectric analysis, it is evident that these compounds have with negative Seebeck coefficients, high electrical conductivity, and low thermal conductivity at high temperatures.
SN  - 2046-2069
ER  -