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

Physical Review Letters 114, 116102 (2015)

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

Yoshiyuki Miyamoto,Hong Zhang,Takehide Miyazaki,and Angel Rubio

We propose a transient interlayer compression in two-dimensional compound materials by using an intense infrared (IR) laser resonant with the out-of-plane optical phonon mode (A2u mode). As a test case, we studied bi-layer hexagonal boron nitride (hBN), which is one of compound layered materials. Excited state molecular dynamics calculations using time-dependent density functional theory show an 11.3% transient interlayer contraction of hBN due to an interlayer dipole-dipole attraction of the laser-pumped A2u mode. This results are applicable to other layered compound materials. Such layered materials are a good host material for nanospace chemistry, thus intercalating a chemical species 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.

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YM and TM thank M. Kakehata, D. Yoshitomi and K. Torizuka for fruit-ful discussions on accessibility of the studied conditions 5 by experimental equipment. YM acknowledges the fund from the Science of Atomic Layers (SATL), MEXT, the Computational Materials Science Initiative (CMSI),Japan. HZ acknowledges nancial support from the National Natural Science Foundation of China (NSFC.Grant No. 11474207). AR acknowledges the financial support from the European Research Council Advanced Grant DYNamo (ERC-2010- AdG-267374), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13), and European Community FP7 project CRONOS (Grant number 280879-2), and COST Actions CM1204 (XLIC) and MP1306 (EUSpec). 

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