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<p>Two-dimensional (2D) semiconductors with tunable electronic bandgaps and strong excitonic effects are at the forefront of next-generation optoelectronic technologies. In this study, we introduce a novel family of 2D materials, Ru<sub>2</sub>S<sub>2</sub>X (X = Si, Ge, Sn, Pb), constructed by bridging two Ru-S monolayers with group-IV elements. Using state-of-the-art density functional theory (DFT), many-body GW corrections, and Bethe–Saltpeter equation (BSE) formalism, we systematically investigate their structural, electronic, optical, and mechanical properties. Our results reveal that Ru<sub>2</sub>S<sub>2</sub>Si and Ru<sub>2</sub>S<sub>2</sub>Ge exhibit indirect bandgaps close to 1.0&#xa0;eV, while Ru<sub>2</sub>S<sub>2</sub>Sn and Ru<sub>2</sub>S<sub>2</sub>Pb display direct bandgaps down to 0.4&#xa0;eV, enabling broadband absorption from visible to near-infrared. Phonon dispersion and ab initio molecular dynamics confirm their dynamic and thermal stability, while elastic analysis shows mechanical compliance suitable for flexible devices. Strong excitonic effects with binding energies between 0.17 and 0.30&#xa0;eV are observed, indicating efficient light–matter interaction balanced with exciton dissociation. Orbital-resolved analyses demonstrate that the nature of the X-site atom governs the p-d hybridization strength, driving the indirect-to-direct bandgap crossover. These findings position Ru<sub>2</sub>S<sub>2</sub>X monolayers as a promising platform for tunable, stable, and efficient 2D optoelectronics, including photodetectors, solar absorbers, and flexible Nano devices.</p>

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Tunable electronic and optical properties of Ru₂S₂X (X = Si, Ge, Sn, Pb) monolayers

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月20日

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  • Shahab Rahimi Herabad,
  • Mohammad Ali Mohebpour,
  • H. Rahimpour Soleimani

摘要

Two-dimensional (2D) semiconductors with tunable electronic bandgaps and strong excitonic effects are at the forefront of next-generation optoelectronic technologies. In this study, we introduce a novel family of 2D materials, Ru2S2X (X = Si, Ge, Sn, Pb), constructed by bridging two Ru-S monolayers with group-IV elements. Using state-of-the-art density functional theory (DFT), many-body GW corrections, and Bethe–Saltpeter equation (BSE) formalism, we systematically investigate their structural, electronic, optical, and mechanical properties. Our results reveal that Ru2S2Si and Ru2S2Ge exhibit indirect bandgaps close to 1.0 eV, while Ru2S2Sn and Ru2S2Pb display direct bandgaps down to 0.4 eV, enabling broadband absorption from visible to near-infrared. Phonon dispersion and ab initio molecular dynamics confirm their dynamic and thermal stability, while elastic analysis shows mechanical compliance suitable for flexible devices. Strong excitonic effects with binding energies between 0.17 and 0.30 eV are observed, indicating efficient light–matter interaction balanced with exciton dissociation. Orbital-resolved analyses demonstrate that the nature of the X-site atom governs the p-d hybridization strength, driving the indirect-to-direct bandgap crossover. These findings position Ru2S2X monolayers as a promising platform for tunable, stable, and efficient 2D optoelectronics, including photodetectors, solar absorbers, and flexible Nano devices.