Photoinduced hidden monoclinic metallic phase of VO2 driven by local nucleation

Feng-Wu Guo, Wen-Hao Liu, Zhi Wang, Shu-Shen Li, Lin-Wang Wang () and Jun-Wei Luo ()
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Feng-Wu Guo: Chinese Academy of Sciences
Wen-Hao Liu: Chinese Academy of Sciences
Zhi Wang: Chinese Academy of Sciences
Shu-Shen Li: Chinese Academy of Sciences
Lin-Wang Wang: Chinese Academy of Sciences
Jun-Wei Luo: Chinese Academy of Sciences

Nature Communications, 2025, vol. 16, issue 1, 1-8

Abstract: Abstract The insulator-to-metal transition in VO2 has garnered extensive attention for its potential applications in ultrafast switches, neuronal network architectures, and storage technologies. However, the photoinduced insulator-to-metal transition remains controversial, especially whether a complete structural transformation from the monoclinic to rutile phase is necessary. Here we employ the real-time time-dependent density functional theory to track the dynamic evolution of atomic and electronic structures in photoexcited VO2, revealing the emergence of a long-lived monoclinic metal phase 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 an electron-electron correction. On the other hand, the monoclinic-to-rutile phase transition does appear at higher electronic excitation. Our findings validate the existence of monoclinic metal phase and provide a comprehensive picture of the insulator-to-metal transition in photoexcited VO2.

Date: 2025
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DOI: 10.1038/s41467-024-55760-3

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