Abstract
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 ( mode). As a test case, we studied bilayer hexagonal boron nitride (-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 -BN due to an interlayer dipole-dipole attraction of the laser-pumped 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.
- Received 12 January 2015
DOI:https://doi.org/10.1103/PhysRevLett.114.116102
© 2015 American Physical Society