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<p>In this study, we utilised density functional theory to analyse the structural, electrical, optical, elastic and thermoelectric properties of the nitrogen-based perovskite SrReN₃. The Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) was employed to calculate exchange and correlation energies for assessing structural properties. DFT predicts a stable monoclinic structure (Goldschmidt tolerance factor ≈ 0.98) with strong Re–N covalent bonding and ionic Sr–N character. The electronic density of states is high at the Fermi level, indicating metallic conductivity, suggests use as a conductive interconnect or electrode material and even in electrocatalytic or energy-storage roles, The electronic profile revealed a direct band gap of 1.82&#xa0;eV, indicating that the SrReN<sub>3</sub> is a semiconductor in nature. Optically, SrReN₃ shows strong UV and soft-X-ray absorption along with very high reflectivity in the infrared–visible range. A pronounced UV absorption edge and plasmon resonance point to applications in UV photodetectors and plasmonic devices. Above ∼60&#xa0;eV the material becomes nearly transparent, highlighting its promise as an IR–visible reflective coating and as an optical window in X-ray optics. Thermoelectrically, SrReN₃’s metal-like behavior yields a near-zero Seebeck coefficient at E<sub>F</sub> but very high electrical conductivity. The resulting power factor is substantial at elevated temperatures, and the calculated figure of merit ZT approaches ~ 1 at 800&#xa0;K. These values indicate SrReN₃ could enable niche waste-heat recovery in high-temperature environments. Mechanically, SrReN₃ has moderate stiffness (bulk modulus ∼60 GPa, Young’s modulus ∼85 GPa) and reasonable ductility (Poisson’s ratio ≈0.26), combining strength with flexibility. These elastic constants imply good resistance to compression and thermal stress, similar to GaN/AlN nitrides used in high-power electronics. Overall, SrReN₃’s combination of UV transparency, metallic conductivity, and robust mechanics makes it a promising candidate for next-generation applications such as UV photodetectors, reflective coatings, X-ray optics, high-temperature electronics, plasmonic devices, interconnects, energy-storage devices, and waste-heat recovery systems.</p>

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First-Principles Simulation of SrReN₃ Nitrogen-Based Perovskite Insights into Structural, Electronic, Thermoelectric, Optical, and Mechanical Properties for Next-Generation Materials

  • 期刊论文

  • 发表日期：

    2025年6月28日

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  • Nisha Mahepal,
  • Trilok Akhani,
  • Mitesh B. Solanki

摘要

In this study, we utilised density functional theory to analyse the structural, electrical, optical, elastic and thermoelectric properties of the nitrogen-based perovskite SrReN₃. The Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) was employed to calculate exchange and correlation energies for assessing structural properties. DFT predicts a stable monoclinic structure (Goldschmidt tolerance factor ≈ 0.98) with strong Re–N covalent bonding and ionic Sr–N character. The electronic density of states is high at the Fermi level, indicating metallic conductivity, suggests use as a conductive interconnect or electrode material and even in electrocatalytic or energy-storage roles, The electronic profile revealed a direct band gap of 1.82 eV, indicating that the SrReN3 is a semiconductor in nature. Optically, SrReN₃ shows strong UV and soft-X-ray absorption along with very high reflectivity in the infrared–visible range. A pronounced UV absorption edge and plasmon resonance point to applications in UV photodetectors and plasmonic devices. Above ∼60 eV the material becomes nearly transparent, highlighting its promise as an IR–visible reflective coating and as an optical window in X-ray optics. Thermoelectrically, SrReN₃’s metal-like behavior yields a near-zero Seebeck coefficient at EF but very high electrical conductivity. The resulting power factor is substantial at elevated temperatures, and the calculated figure of merit ZT approaches ~ 1 at 800 K. These values indicate SrReN₃ could enable niche waste-heat recovery in high-temperature environments. Mechanically, SrReN₃ has moderate stiffness (bulk modulus ∼60 GPa, Young’s modulus ∼85 GPa) and reasonable ductility (Poisson’s ratio ≈0.26), combining strength with flexibility. These elastic constants imply good resistance to compression and thermal stress, similar to GaN/AlN nitrides used in high-power electronics. Overall, SrReN₃’s combination of UV transparency, metallic conductivity, and robust mechanics makes it a promising candidate for next-generation applications such as UV photodetectors, reflective coatings, X-ray optics, high-temperature electronics, plasmonic devices, interconnects, energy-storage devices, and waste-heat recovery systems.