Size and Substrate effect on excitation dynamics of 2D materials
POSTER
Abstract
Excitation dynamics of 2D materials has been extensively studied by different theoretical and experimental methods. However, effect of substrate and size effect on the excitation dynamics of 2D materials has not been well delineated due to large number of atoms. We perform quantum molecular dynamics simulations at high electron temperatures within the density functional theory framework to understand the effect of substrate and size. We computed the intralayer mean square displacement and Debye-waller factor of top and bottom layer of WSe2. The simulation results show that interaction between substrate and transition metal dichalcogenide layers create distinct anisotropy in electronic excitation-induced lattice dynamics that may be experimentally observable.
*This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, and Basic Energy Sciences, under Award Number DE-SC0014607. The simulations were performed at the Argonne Leadership Computing Facility under the DOE INCITE program and at the Center for High Performance Computing of the University of Southern California.
Presenters
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Subodh Tiwari
- University of Southern California