Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe2

Lindsay Bassman, Aravind Krishnamoorthy, Aiichiro Nakano, Rajiv K. Kalia, Hiroyuki Kumazoe, Masaaki Misawa, Fuyuki Shimojo, Priya Vashishta

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)391-396
Number of pages6
JournalMRS Advances
Issue number6-7
Publication statusPublished - 2018
Externally publishedYes


  • Mo
  • Se
  • electronic structure

ASJC Scopus subject areas

  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Science(all)
  • Condensed Matter Physics


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