@article{db29cfa3e46e4622a152b2f5672cd77d,
title = "Multiscale computational understanding and growth of 2D materials: a review",
abstract = "The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.",
author = "Kasra Momeni and Yanzhou Ji and Yuanxi Wang and Shiddartha Paul and Sara Neshani and Yilmaz, {Dundar E.} and Shin, {Yun Kyung} and Difan Zhang and Jiang, {Jin Wu} and Park, {Harold S.} and Susan Sinnott and {van Duin}, Adri and Vincent Crespi and Chen, {Long Qing}",
note = "Funding Information: K.M. and L.Q.C. are partially supported by the Hamer Professorship at Penn State, Louisiana Tech University, the National Science Foundation 2D Crystal Consortium – Material Innovation Platform (2DCC-MIP) under NSF cooperative agreement DMR-1539916, and the NSF-CAREER under NSF cooperative agreement CBET-1943857. Y.Z. J. is supported by the I/UCRC Center for Atomically Thin Multifunctional Coatings (ATOMIC) seed project SP001-17 and the 2DCC-MIP. This project is also partly supported by DoE-ARPA-E OPEN, NASA-EPSCoR, Louisiana EPSCoR-OIA-1541079 (NSF (2018)-CIMMSeed-18 and NSF(2018)-CIMMSeed-19), and LEQSF(2015-18)-LaSPACE. J. W.J. is supported by the Recruitment Program of Global Youth Experts of China, the National Natural Science Foundation of China (NSFC) under Grant Number 11822206, and the Innovation Program of Shanghai Municipal Education Commission under Grant Number 2017-01-07-00-09-E00019. H.S.P. acknowledges the support of the Mechanical Engineering Department at Boston University. A.C.T.v.D., D.Y., and Y.S. acknowledge funding from the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Science for MXene force-field development and application work. Publisher Copyright: {\textcopyright} 2020, The Author(s).",
year = "2020",
month = dec,
day = "1",
doi = "10.1038/s41524-020-0280-2",
language = "English (US)",
volume = "6",
journal = "npj Computational Materials",
issn = "2057-3960",
publisher = "Nature Publishing Group",
number = "1",
}