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<p>The structural, optoelectronic, mechanical, and thermoelectric properties of Na<sub>2</sub>SnX<sub>6</sub> (X = I and Br) are analysed using density functional theory (DFT) computations. Cohesive energy, formation energy, and Murnaghan’s equation of state are utilised to confirm structural and thermodynamic stabilities. Elastic constant analysis and structural parameters reveal that the compounds are ductile. The computed direct energy gaps of 3.20&#xa0;eV (Na<sub>2</sub>SnBr<sub>6</sub>) and 2.24&#xa0;eV (Na<sub>2</sub>SnI<sub>6</sub>) enable absorption of incident electromagnetic radiations in the visible and ultraviolet ranges, making these materials suitable for solar cell and optoelectronic applications. Thermoelectric properties are investigated using the BoltzTraP code based on the semi-classical Boltzmann transport equations (BTE). Electrical and thermal conductivities, Seebeck coefficient, power factor, and figure of merit (ZT) are evaluated as functions of temperature, carrier concentration, and chemical potential. This study identifies Na<sub>2</sub>SnX<sub>6</sub> (X = I and Br) as highly promising thermoelectric materials for thermopower generation across a wide temperature range and optoelectronic application.</p>

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A Comprehensive DFT Analysis of Novel Vacancy-Ordered Double Perovskites Na2SnX6 (X = Br, I) for the Opto-electronic and Thermoelectric Properties Applications

  • 期刊论文

  • 发表日期：

    2025年5月29日

查看全文
  • Anjali Kumari,
  • Ali B. M. Ali,
  • Jisha Annie Abraham,
  • Abhishek Kumar Mishra,
  • Mohamed Kallel,
  • Walid M. Shewakh,
  • Shoira Formanova,
  • Ramesh Sharma

摘要

The structural, optoelectronic, mechanical, and thermoelectric properties of Na2SnX6 (X = I and Br) are analysed using density functional theory (DFT) computations. Cohesive energy, formation energy, and Murnaghan’s equation of state are utilised to confirm structural and thermodynamic stabilities. Elastic constant analysis and structural parameters reveal that the compounds are ductile. The computed direct energy gaps of 3.20 eV (Na2SnBr6) and 2.24 eV (Na2SnI6) enable absorption of incident electromagnetic radiations in the visible and ultraviolet ranges, making these materials suitable for solar cell and optoelectronic applications. Thermoelectric properties are investigated using the BoltzTraP code based on the semi-classical Boltzmann transport equations (BTE). Electrical and thermal conductivities, Seebeck coefficient, power factor, and figure of merit (ZT) are evaluated as functions of temperature, carrier concentration, and chemical potential. This study identifies Na2SnX6 (X = I and Br) as highly promising thermoelectric materials for thermopower generation across a wide temperature range and optoelectronic application.