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Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe2

Published online by Cambridge University Press:  05 March 2018

Lindsay Bassman
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089 Department of Physics, 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
Aiichiro Nakano
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089 Department of Physics, University of Southern California, Los Angeles, CA 90089 Department of Computer Science, University of Southern California, Los Angeles, CA 90089 Department of Chemical Engineering and Material Science, University of Southern California, Los Angeles, CA 90089 Department of Biological Sciences, University of Southern California, Los Angeles, CA 90089
Rajiv K. Kalia
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089 Department of Physics, University of Southern California, Los Angeles, CA 90089 Department of Computer Science, University of Southern California, Los Angeles, CA 90089 Department of Chemical Engineering and Material Science, University of Southern California, Los Angeles, CA 90089
Hiroyuki Kumazoe
Affiliation:
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Masaaki Misawa
Affiliation:
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Fuyuki Shimojo
Affiliation:
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Priya Vashishta
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089 Department of Physics, University of Southern California, Los Angeles, CA 90089 Department of Computer Science, University of Southern California, Los Angeles, CA 90089 Department of Chemical Engineering and Material Science, University of Southern California, Los Angeles, CA 90089
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Abstract

Monolayers of semiconducting transitional metal dichalcogenides (TMDC) are emerging as strong candidate materials for next generation electronic and optoelectronic devices, with applications in field-effect transistors, valleytronics, and photovoltaics. Prior studies have demonstrated strong light-matter interactions in these materials, suggesting optical control of material properties as a promising route for their functionalization. However, the electronic and structural dynamics in response to electronic excitation have not yet been fully elucidated. In this work, we use non-adiabatic quantum molecular dynamics simulations based on time-dependent density functional theory to study lattice dynamics of a model TMDC monolayer of MoSe2 after electronic excitation. The simulation results show rapid, sub-picosecond lattice response, as well as finite-size effects. Understanding the sub-picosecond atomic dynamics is important for the realization of optical control of the material properties of monolayer TMDCs, which is a hopeful, straightforward tactic for functionalizing these materials.

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Copyright © Materials Research Society 2018 

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