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<p>In this study, we employed density functional theory (DFT) to investigate the tunable electronic and optical properties of 2D monochalcogenide monolayers <i>β</i>-MTe (M = Si, Sn) under mechanical strain and external electric fields. Our results reveal that these materials exhibit highly anisotropic mechanical properties, with anisotropy coefficients <i>κ</i> of 0.222 for <i>β</i>-SiTe and 0.216 for <i>β</i>-SnTe. The fracture strengths in the armchair and zigzag directions are 1.85 N/m and 1.91 N/m for <i>β</i>-SiTe, and 2.62 N/m and 1.50 N/m for <i>β</i>-SnTe. Both <i>β</i>-SiTe and <i>β</i>-SnTe are direct semiconductors at equilibrium, with bandgaps of 1.39 eV and 1.69 eV, respectively. Notably, their electronic properties are highly sensitive to external stimuli, showing significant changes in energy band structures. Furthermore, the refractive index and optical reflectivity in the infrared region exhibit a marked decrease under strain but remain largely unaffected by electric fields. These findings provide crucial insights into the modulation of electronic and optical behaviors in<i> β</i>-MTe monolayers, highlighting their potential for integration into next-generation microelectronic and optoelectronic devices.</p>

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Tunable electronic and optical properties of monolayer β-MTe (M = Si, Sn) under mechanical strain and electric fields

  • 期刊论文

  • 发表日期：

    2025年8月18日

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  • Tran The Quang,
  • Nguyen Hoang Linh,
  • Dinh The Hung,
  • Do Van Truong

摘要

In this study, we employed density functional theory (DFT) to investigate the tunable electronic and optical properties of 2D monochalcogenide monolayers β-MTe (M = Si, Sn) under mechanical strain and external electric fields. Our results reveal that these materials exhibit highly anisotropic mechanical properties, with anisotropy coefficients κ of 0.222 for β-SiTe and 0.216 for β-SnTe. The fracture strengths in the armchair and zigzag directions are 1.85 N/m and 1.91 N/m for β-SiTe, and 2.62 N/m and 1.50 N/m for β-SnTe. Both β-SiTe and β-SnTe are direct semiconductors at equilibrium, with bandgaps of 1.39 eV and 1.69 eV, respectively. Notably, their electronic properties are highly sensitive to external stimuli, showing significant changes in energy band structures. Furthermore, the refractive index and optical reflectivity in the infrared region exhibit a marked decrease under strain but remain largely unaffected by electric fields. These findings provide crucial insights into the modulation of electronic and optical behaviors in β-MTe monolayers, highlighting their potential for integration into next-generation microelectronic and optoelectronic devices.