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Ab Initio Simulation of Attosecond Transient Absorption Spectroscopy in Two-Dimensional Materials

MPS-Authors
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Sato,  S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Hübener,  H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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de Giovannini,  U.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute, New York;

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Citation

Sato, S., Hübener, H., de Giovannini, U., & Rubio, A. (2018). Ab Initio Simulation of Attosecond Transient Absorption Spectroscopy in Two-Dimensional Materials. Applied Sciences, 8(10): 1777. doi:10.3390/app8101777.


Cite as: http://hdl.handle.net/21.11116/0000-0002-552C-E
Abstract
We extend the first-principles analysis of attosecond transient absorption spectroscopy to two-dimensional materials. As an example of two-dimensional materials, we apply the analysis to monolayer hexagonal boron nitride (h-BN) and compute its transient optical properties under intense few-cycle infrared laser pulses. Nonadiabatic features are observed in the computed transient absorption spectra. To elucidate the microscopic origin of these features, we analyze the electronic structure of h-BN with density functional theory and investigate the dynamics of specific energy bands with a simple two-band model. Finally, we find that laser-induced intraband transitions play a significant role in the transient absorption even for the two-dimensional material and that the nonadiabatic features are induced by the dynamical Franz–Keldysh effect with an anomalous band dispersion.