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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2505.22419 |
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| _version_ | 1866918037287862272 |
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| author | Alexander, Ezra Alexiu, Alexandra Kick, Matthias Van Voorhis, Troy |
| author_facet | Alexander, Ezra Alexiu, Alexandra Kick, Matthias Van Voorhis, Troy |
| contents | Non-toxic III-V quantum dots (QDs) are plagued with a higher density of performance-limiting trap states than II-VI and IV-VI QDs. Such trap states are generally understood to arise from under-coordinated atoms on the QD surface. Here, we present computational evidence for, and an exploration of, trap states in InP and GaP QDs that arise from fully-coordinated atoms with distorted geometries, denoted here as structural traps. In particular, we focus on the properties of anion-centered hole traps, which we show to be relatively insensitive to the choice of the (typically cation-coordinating) ligand. Through interpolation of trap center cutouts, we arrive at a simple molecular orbital (MO) argument for the existence of structural traps, finding two main modalities: bond stretches and angular distortion to a see-saw-like geometry. These structural trap states will be important for understanding the low performance of III-V QDs, as even core-shell passivation may not remove these defects unless they can rigidify the structure. Moreover, they may lead to interesting dynamical properties as distorted structures could form transiently. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_22419 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Structural Hole Traps in III-V Quantum Dots Alexander, Ezra Alexiu, Alexandra Kick, Matthias Van Voorhis, Troy Materials Science Non-toxic III-V quantum dots (QDs) are plagued with a higher density of performance-limiting trap states than II-VI and IV-VI QDs. Such trap states are generally understood to arise from under-coordinated atoms on the QD surface. Here, we present computational evidence for, and an exploration of, trap states in InP and GaP QDs that arise from fully-coordinated atoms with distorted geometries, denoted here as structural traps. In particular, we focus on the properties of anion-centered hole traps, which we show to be relatively insensitive to the choice of the (typically cation-coordinating) ligand. Through interpolation of trap center cutouts, we arrive at a simple molecular orbital (MO) argument for the existence of structural traps, finding two main modalities: bond stretches and angular distortion to a see-saw-like geometry. These structural trap states will be important for understanding the low performance of III-V QDs, as even core-shell passivation may not remove these defects unless they can rigidify the structure. Moreover, they may lead to interesting dynamical properties as distorted structures could form transiently. |
| title | Structural Hole Traps in III-V Quantum Dots |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.22419 |