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<p>From the discovery of Janus transition metal dichalcogenides and having promising applications in optoelectronics and thermoelectrics several other layered Janus materials are reported. Here in this work, we designed two Janus layered materials SZrGeN<sub>2</sub> and SZrSnN<sub>2</sub>. The relaxed lattice parameters of these layers are 3.3 Å and 3.42 Å having thickness of 5.352 Å and 5.544 Å. Sn large atomic size is causative of larger lattice constant and thickness of SZrSnN<sub>2</sub>. The PBE band value of understudy monolayers are 0.579&#xa0;eV and 0.839&#xa0;eV. With application of biaxial strain, the band gap ranges from 0.46&#xa0;eV to 0.839&#xa0;eV. For optical response of these monolayers, we calculated the imaginary part of dielectric function where in case of SZrGeN<sub>2</sub> the peak is observed in visible light range while in case of SZrSnN<sub>2</sub> the peak value is observed in infrared region. Red shift is observed in SZrGeN<sub>2</sub> with biaxial strain while in case of SZrSnN<sub>2</sub> red and blue shift are observed with strain depending on the nature of strain. For transport properties Boltzmann’s transport theory vis BoltzTraP code is applied to compute Seebeck coefficient, electrical conductivity and power factor in strained and strain free environment.</p>

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Tuneable electronic, optical and thermoelectric properties of SZrYN2 (Y = Ge, Sn) monolayer via biaxial strain

  • 期刊论文

  • 发表日期：

    2025年11月19日

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  • Fawad Khan,
  • Iftikhar Ahmad,
  • Muhammad Ilyas,
  • Nawal Fatima,
  • Muhammad Bilal,
  • Dur e Shahwar Zahra,
  • Muhammad Afrasiyab

摘要

From the discovery of Janus transition metal dichalcogenides and having promising applications in optoelectronics and thermoelectrics several other layered Janus materials are reported. Here in this work, we designed two Janus layered materials SZrGeN2 and SZrSnN2. The relaxed lattice parameters of these layers are 3.3 Å and 3.42 Å having thickness of 5.352 Å and 5.544 Å. Sn large atomic size is causative of larger lattice constant and thickness of SZrSnN2. The PBE band value of understudy monolayers are 0.579 eV and 0.839 eV. With application of biaxial strain, the band gap ranges from 0.46 eV to 0.839 eV. For optical response of these monolayers, we calculated the imaginary part of dielectric function where in case of SZrGeN2 the peak is observed in visible light range while in case of SZrSnN2 the peak value is observed in infrared region. Red shift is observed in SZrGeN2 with biaxial strain while in case of SZrSnN2 red and blue shift are observed with strain depending on the nature of strain. For transport properties Boltzmann’s transport theory vis BoltzTraP code is applied to compute Seebeck coefficient, electrical conductivity and power factor in strained and strain free environment.