2021/03/13 by Arslan Mazitov, Mazitov, Arslan B., Artem R. Oganov +1
Engineering · Materials Science · #2D Materials and Applications #FOS: Physical sciences #Graphene research and applications #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #Nanowire Synthesis and Applications
paper · pdf · doi:10.48550/arxiv.2103.07677
openalex publication_date 2021/03/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Today the study of two-dimensional (2D) materials has become one of the key\nobjectives of materials science. Unlike their three-dimensional counterparts,\n2D materials can simultaneously demonstrate unique transport and mechanical\nproperties due to their dimensionality and quantum size effect. In their\nfabrication and application, 2D materials are usually located on top of the\nsubstrate or combined into heterostructures, which makes their structures and\nproperties strongly depend on the nature and quality of the environment. Here,\nwe present a novel method for studying the atomic structures of two-dimensional\nmaterials and epitaxial thin films on arbitrary substrates. The method can\npredict successful stages of epitaxial growth and the regions of stability of\neach atomic configuration with experimental parameters of interest. We\ndemonstrate the performance of our methodology in the prediction of the atomic\nstructure of MoS2 on Al2O3 (0001) substrate. The method is also applied to\nstudy the CVD growth of graphene and hexagonal boron nitride on Cu (111)\nsubstrates. In both cases, stable monolayer and multilayer structures were\nfound. The stability of all the structures in terms of partial pressures of\nprecursors and temperature of growth is predicted within the ab initio\nthermodynamics approach.\n