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Journal Article

Modifying the Interlayer Interaction in Layered Materials with an Intense IR Laser


Rubio,  Angel
Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Nano-Bio Spectroscopy group and European Theoretical Spectroscopy Facility (ETSF), Universidad del País Vasco CFM CSIC-UPV/EHU-MPC DIPC, 20018 San Sebastian, Spain;

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Miyamoto, Y., Zhang, H., Miyazaki, T., & Rubio, A. (2015). Modifying the Interlayer Interaction in Layered Materials with an Intense IR Laser. Physical Review Letters, 114(11): 116102. doi:10.1103/PhysRevLett.114.116102.

Cite as: http://hdl.handle.net/11858/00-001M-0000-0026-A46C-D
We propose a transient interlayer compression in two-dimensional compound materials by using an intense IR laser resonant with the out-of-plane optical phonon mode (A2u mode). As a test case, we studied bilayer hexagonal boron nitride (h-BN), which is one of the compound layered materials. Excited state molecular dynamics calculations using time-dependent density functional theory show an 11.3% transient interlayer contraction of h-BN due to an interlayer dipole-dipole attraction of the laser-pumped A2u mode. These results are applicable to other layered compound materials. Such layered materials are a good material for nanospace chemistry, e.g., intercalating molecules and acting with them, and IR irradiation to contract the interlayer distance could provide a new route for chemical reactions under pressure. The duration of the contraction is at least 1 ps in the current simulation, which is observable by high-speed electron-beam diffraction measurements.