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Photo-induced Contraction of Layered Materials

Published online by Cambridge University Press:  30 January 2018

Hiroyuki Kumazoe
Affiliation:
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan, Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Aravind Krishnamoorthy
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Lindsay Bassman
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Fuyuki Shimojo
Affiliation:
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan,
Rajiv K. Kalia
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Aiichiro Nakano
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Priya Vashishta
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
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Abstract

Ultrafast atomic dynamics induced by electronic and optical excitation opens new possibilities for functionalization of two-dimensional and layered materials. Understanding the impact of perturbed valence band populations on both the strong covalent bonds and relatively weaker van der Waals interactions is important for these anisotropic systems. While the dynamics of strong covalent bonds has been explored both experimentally and theoretically, relatively fewer studies have focused on the impact of excitation on weak bonds like van der Waals and hydrogen-bond interactions. We perform non-adiabatic quantum molecular dynamics (NAQMD) simulations to study photo-induced dynamics in MoS2 bilayer. We observe photo-induced non-thermal contraction of the interlayer distance in the MoS2 bilayer within 100 femtoseconds after photoexcitation. We identify a large photo-induced redistribution of electronic charge density, whose Coulombic interactions could explain the observed inter-layer contraction.

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Copyright
Copyright © Materials Research Society 2018 

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