<p>Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an ab initio investigation of MoS<sub>2</sub>, WS<sub>2</sub>, MoSe<sub>2</sub>, and WSe<sub>2</sub> nanobubbles, linking their structural and electronic properties to predictions of their optical activity. Inflating forces yield tunable geometries with non-uniform, apex-concentrated strain, which is sensitive to material rigidity. Strain modifies band gaps and universally induces non-dispersive valence states, exhibiting composition-dependent wave-function character, as revealed by an in-depth analysis of band structures and orbital contributions. Crucially, transitions from these apex-localized valence states are predominantly dark. This characteristic is attributed to their localization at the <i>Γ</i>-point, inhibiting transitions to the lowest unoccupied states that reside at the K-valley. While revealing that the herein considered sub-10-nm nanobubbles fall short as single-photon emitters, our findings provide essential understanding of the structure-property relations in emerging quantum materials, providing robust design rules to optimize their characteristics for novel quantum applications.</p>

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Electronic localization and optical activity of strain-engineered transition-metal dichalcogenide nanobubbles

  • Stefan Velja,
  • Alexander Steinhoff,
  • Jannis Krumland,
  • Christopher Gies,
  • Caterina Cocchi

摘要

Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an ab initio investigation of MoS2, WS2, MoSe2, and WSe2 nanobubbles, linking their structural and electronic properties to predictions of their optical activity. Inflating forces yield tunable geometries with non-uniform, apex-concentrated strain, which is sensitive to material rigidity. Strain modifies band gaps and universally induces non-dispersive valence states, exhibiting composition-dependent wave-function character, as revealed by an in-depth analysis of band structures and orbital contributions. Crucially, transitions from these apex-localized valence states are predominantly dark. This characteristic is attributed to their localization at the Γ-point, inhibiting transitions to the lowest unoccupied states that reside at the K-valley. While revealing that the herein considered sub-10-nm nanobubbles fall short as single-photon emitters, our findings provide essential understanding of the structure-property relations in emerging quantum materials, providing robust design rules to optimize their characteristics for novel quantum applications.