The photoinduced hidden metallic phase of monoclinic VO2 driven by local nucleation via a self-amplification process
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866912176572203008 |
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| author | Guo, Feng-Wu Liu, Wen-Hao Wang, Zhi Li, Shu-Shen Wang, Lin-Wang Luo, Jun-Wei |
| author_facet | Guo, Feng-Wu Liu, Wen-Hao Wang, Zhi Li, Shu-Shen Wang, Lin-Wang Luo, Jun-Wei |
| contents | The insulator-to-metal transition (IMT) in vanadium dioxide (VO2) has garnered extensive attention for its potential applications in ultrafast switches, neuronal network architectures, and storage technologies. However, a significant controversy persists regarding the formation of the IMT, specifically concerning whether a complete structural phase transition from monoclinic (M1) to rutile (R) phase is necessary. Here we employ the real-time time-dependent density functional theory (rt-TDDFT) to track the dynamic evolution of atomic and electronic structures in photoexcited VO2, revealing the emergence of a long-lived monoclinic metal phase (MM) under low electronic excitation. The emergence of the metal phase in the monoclinic structure originates from the dissociation of the local V-V dimer, driven by the self-trapped and self-amplified dynamics of photoexcited holes, rather than by a pure electron-electron correction. On the other hand, the M1-to-R phase transition does appear at higher electronic excitation. Our findings validate the existence of MM phase and provide a comprehensive picture of the IMT in photoexcited VO2. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_07693 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | The photoinduced hidden metallic phase of monoclinic VO2 driven by local nucleation via a self-amplification process Guo, Feng-Wu Liu, Wen-Hao Wang, Zhi Li, Shu-Shen Wang, Lin-Wang Luo, Jun-Wei Materials Science Mesoscale and Nanoscale Physics Computational Physics The insulator-to-metal transition (IMT) in vanadium dioxide (VO2) has garnered extensive attention for its potential applications in ultrafast switches, neuronal network architectures, and storage technologies. However, a significant controversy persists regarding the formation of the IMT, specifically concerning whether a complete structural phase transition from monoclinic (M1) to rutile (R) phase is necessary. Here we employ the real-time time-dependent density functional theory (rt-TDDFT) to track the dynamic evolution of atomic and electronic structures in photoexcited VO2, revealing the emergence of a long-lived monoclinic metal phase (MM) under low electronic excitation. The emergence of the metal phase in the monoclinic structure originates from the dissociation of the local V-V dimer, driven by the self-trapped and self-amplified dynamics of photoexcited holes, rather than by a pure electron-electron correction. On the other hand, the M1-to-R phase transition does appear at higher electronic excitation. Our findings validate the existence of MM phase and provide a comprehensive picture of the IMT in photoexcited VO2. |
| title | The photoinduced hidden metallic phase of monoclinic VO2 driven by local nucleation via a self-amplification process |
| topic | Materials Science Mesoscale and Nanoscale Physics Computational Physics |
| url | https://arxiv.org/abs/2404.07693 |