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<p>We present first-principles investigations of the strain-dependent electronic and structural properties, including Raman vibrational characteristics, of Janus transition metal dichalcogenide (TMD) monolayers characterized by intrinsic out-of-plane asymmetry. Using density functional theory (DFT) calculations, we systematically apply biaxial strains ranging from – 2 to + 2% and analyze the resulting changes in structural parameters, band structure, and phonon behaviors. Our results reveal that strain can effectively tune the bandgap of Janus TMD monolayers, even inducing an indirect-to-direct band-gap transition under strain in Janus MoSSe monolayer. More importantly, we observe clear distinct shifts in Raman-active phonon modes under strain, providing theoretical insight into strain-induced variations observed in experimental Raman spectra. These findings highlight the potential of Janus TMDs for strain-engineered nanoelectronic and optoelectronic applications and provide valuable guidelines for experimental Raman analysis of Janus 2D materials. </p>

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Electronic and vibrational properties of strained Janus TMD monolayers

  • 期刊论文

  • 发表日期：

    2025年5月8日

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  • Shinwon Son,
  • Wonseok Ryu,
  • Dongchul Sung,
  • Suklyun Hong

摘要

We present first-principles investigations of the strain-dependent electronic and structural properties, including Raman vibrational characteristics, of Janus transition metal dichalcogenide (TMD) monolayers characterized by intrinsic out-of-plane asymmetry. Using density functional theory (DFT) calculations, we systematically apply biaxial strains ranging from – 2 to + 2% and analyze the resulting changes in structural parameters, band structure, and phonon behaviors. Our results reveal that strain can effectively tune the bandgap of Janus TMD monolayers, even inducing an indirect-to-direct band-gap transition under strain in Janus MoSSe monolayer. More importantly, we observe clear distinct shifts in Raman-active phonon modes under strain, providing theoretical insight into strain-induced variations observed in experimental Raman spectra. These findings highlight the potential of Janus TMDs for strain-engineered nanoelectronic and optoelectronic applications and provide valuable guidelines for experimental Raman analysis of Janus 2D materials.