Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 51, Pages 28285-28297Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c09155
Keywords
-
Funding
- National Science Foundation (NSF) through the Pennsylvania State University 2D Crystal Consortium-Materials Innovation Platform (2DCC-MIP) under the NSF [DMR-1539916]
- NSF CAREER program [DMR-1654107]
- NSF-MRSEC
Ask authors/readers for more resources
Atomistic simulation techniques have become an indispensable tool to acquire a fundamental understanding of growth and structural characteristics of two-dimensional (2D) materials of interest, thereby accelerating experimental research in the same field. A new ReaxFF reactive force field presented here is the first comprehensive empirical potential that is explicitly designed to capture the most prominent features of 2D WSe2 solid-phase chemistry, such as defect formation as a function of local geometry and chalcogen chemical potential, vacancy migration and phase transition, thus enabling cost-effective and reliable characterization of 2D WSe2 at large length scales and time scales much longer than what is accessible by first-principles theory. This potential, validated using extensive first-principles energetics data on both periodic and nonperiodic systems and experimental measurements, can accurately the mechanochemical coupling between monolayer deformations and vacancy energetics, providing valuable atomistic insights into the morphological evolution of a monolayer in different environments in terms of loading conditions and various concentrations and distributions of defects. Since understanding how growth is affected by the local chemical environment is vital to fabricating efficient and functional atomically thin 2D WSe2, the new ReaxFF description enables investigations of edge-controlled growth of single crystals of 2D WSe2 using reactive environments closely matching experimental conditions at a low computational cost.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available