Metastable Multi-centered Polarons in BiVO$_{4}$
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866911284561182720 |
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| author | Park, Seyeon Zhang, Yajing Reticcioli, Michele Franchini, Cesare Kim, Bongjae |
| author_facet | Park, Seyeon Zhang, Yajing Reticcioli, Michele Franchini, Cesare Kim, Bongjae |
| contents | Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron formation and dynamics govern photocatalytic efficiency and charge transport, yet the microscopic nature remains not fully resolved. Here, using first-principles calculations, we report the formation of multi-centered polarons, in contrast to the more common single-centered states. Moreover, electron polarons exhibit pronounced anisotropy compared to the isotropic hole counterpart, reflecting a distinct character in charge-lattice coupling. These theoretical insights offer a direct interpretation of optical and spectroscopic experiments, providing strong evidence of anisotropic multi-centered polaronic behavior in BiVO$_{4}$. The presence of multiple in-gap states, especially from multi-centered polarons, introduces new channels for charge transport and recombination, possibly offering opportunities to control carrier dynamics in nanoscale photocatalytic and optoelectronic devices. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2511_19853 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Metastable Multi-centered Polarons in BiVO$_{4}$ Park, Seyeon Zhang, Yajing Reticcioli, Michele Franchini, Cesare Kim, Bongjae Materials Science Computational Physics Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron formation and dynamics govern photocatalytic efficiency and charge transport, yet the microscopic nature remains not fully resolved. Here, using first-principles calculations, we report the formation of multi-centered polarons, in contrast to the more common single-centered states. Moreover, electron polarons exhibit pronounced anisotropy compared to the isotropic hole counterpart, reflecting a distinct character in charge-lattice coupling. These theoretical insights offer a direct interpretation of optical and spectroscopic experiments, providing strong evidence of anisotropic multi-centered polaronic behavior in BiVO$_{4}$. The presence of multiple in-gap states, especially from multi-centered polarons, introduces new channels for charge transport and recombination, possibly offering opportunities to control carrier dynamics in nanoscale photocatalytic and optoelectronic devices. |
| title | Metastable Multi-centered Polarons in BiVO$_{4}$ |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2511.19853 |