Abstracts Book - IMRC 2018

• SD2-O005
MODELING THE GROWTH OF TRANSITION METAL
DICHALCOGENIDE
Henry Chan 1 , Mathew Cherukara 2 , Badri Narayanan 3 , Subramanian Sankaranarayanan 1,4
1 Argonne National Laboratory, Center for Nanoscale Materials, United States. 2 Argonne
National Laboratory, X-ray Science Division, United States. 3 Argonne National Laboratory,
Materials Science Division, United States. 4 University of Chicago, Computation Institute, United
States.
Transition metal dichalcogenide (TMD) are novel nanomaterials that can behave
like conductors, semiconductors, or insulators depending on the type of
transition metal used. With a thickness as small as 3 atoms and size dependent
properties, TMDs have a great potential in applications such as flexible and
wearable electronics. Despite the early discovery of TMDs and their synthesis
via vapor deposition, fundamental understanding on their growth mechanisms
remains largely unknown, which hindered the preparation of these materials on
a larger scale. Here, we take tungsten diselenide as an example to demonstrate
the use of a machine learned reactive model to perform large scale molecular
dynamics simulations of their growth. The results provide structural information
of 2D TMDs evolved under different vapor deposition conditions. Furthermore,
we performed analysis on the resulting structures as well as other multi-layered
structures to investigate their mechanical behavior.Transition metal
dichalcogenide (TMD) are novel nanomaterials that can behave like conductors,
semiconductors, or insulators depending on the type of transition metal used.
With a thickness as small as 3 atoms and size dependent properties, TMDs have
a great potential in applications such as flexible and wearable electronics.
Despite the early discovery of TMDs and their synthesis via vapor deposition,
fundamental understanding on their growth mechanisms remains largely
unknown, which hindered the preparation of these materials on a larger scale.
Here, we take tungsten diselenide as an example to demonstrate the use of a
machine learned reactive model to perform large scale molecular dynamics
simulations of their growth. The results provide structural information of 2D
TMDs evolved under different vapor deposition conditions. Furthermore, we
performed analysis on the resulting structures as well as other multi-layered
structures to investigate their mechanical behavior.
Keywords: transition metal dichalcogenide, force field development, molecular
dynamics
Presenting authors email: hchan@anl.gov