Electronic localization and optical activity of strain-engineered transition-metal dichalcogenide nanobubbles
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866914345514958848 |
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| author | Velja, Stefan Steinhoff, Alexander Krumland, Jannis Gies, Christopher Cocchi, Caterina |
| author_facet | Velja, Stefan Steinhoff, Alexander Krumland, Jannis Gies, Christopher Cocchi, Caterina |
| contents | Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an \textit{ab initio} investigation of MoS$_2$, WS$_2$, MoSe$_2$, and WSe$_2$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_21581 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic localization and optical activity of strain-engineered transition-metal dichalcogenide nanobubbles Velja, Stefan Steinhoff, Alexander Krumland, Jannis Gies, Christopher Cocchi, Caterina Mesoscale and Nanoscale Physics Materials Science Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an \textit{ab initio} investigation of MoS$_2$, WS$_2$, MoSe$_2$, and WSe$_2$ 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. |
| title | Electronic localization and optical activity of strain-engineered transition-metal dichalcogenide nanobubbles |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2507.21581 |