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Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe2

  • Lindsay Bassman (a1) (a2), Aravind Krishnamoorthy (a1), Aiichiro Nakano (a1) (a2) (a3) (a4) (a5), Rajiv K. Kalia (a1) (a2) (a3) (a4), Hiroyuki Kumazoe (a6), Masaaki Misawa (a6), Fuyuki Shimojo (a6) and Priya Vashishta (a1) (a2) (a3) (a4)...


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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