Driving forces for ultrafast laser-induced sp2 to sp3 structural transformation in graphite

نویسندگان

چکیده

Abstract Understanding the microscopic mechanism of photoinduced sp 2 -to-sp 3 structural transformation in graphite is a scientific challenge with great importance. Here, ultrafast dynamics and characteristics laser-induced are revealed by non-adiabatic quantum dynamic simulations. Under laser irradiation, undergoes an interlayer compression sliding stage, followed key period intralayer buckling bonding to form intermediate -sp hybrid structure, before completing full hexagonal diamond. The process driven cooperation charge carrier multiplication selective phonon excitations through electron-phonon interactions, which photoexcited hot electrons scattered into unoccupied high-energy conduction bands play role introduction in-plane instability graphite. This work identifies transition pathway from diamond shows far-reaching implications for designing optically controlled phase materials.

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ژورنال

عنوان ژورنال: npj computational materials

سال: 2023

ISSN: ['2057-3960']

DOI: https://doi.org/10.1038/s41524-023-01035-2