Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations

Journal Article · Fri Mar 24 00:00:00 EDT 2017 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.6b06736· OSTI ID:1487284

Liu, Song ^[1]; van Duin, Adri C. T. ^[2]; van Duin, Diana M. ^[2]; Liu, Bin  ^[1]; Edgar, James H. ^[1]

---

1. Department of Chemical Engineering, Kansas State University, Durland Hall, Manhattan, Kansas 66506, United States
2. RxFF_Consulting LLC, State College, Pennsylvania 16801, United States

Atomistic-scale insights into the growth of a continuous, atomically thin hexagonal boron nitride (hBN) lattice from elemental boron and nitrogen on Ni substrates were obtained from multiscale modeling combining density functional theory (DFT) and reactive molecular dynamics. The quantum mechanical calculations focused on the adsorption and reaction energetics for the hBN building-block species, i.e., atomic B, N, BxNy (x, y = 1, 2), on Ni(111) and Ni(211), and the diffusion pathways of elemental B and N on these slab model surfaces and in the sublayer. B can diffuse competitively on both the surface and in the sublayer, while N diffuses strictly on the substrate surface. The DFT data were then used to generate a classical description of the Ni–B and Ni–N pair interactions within the formulation of the reactive force field, ReaxFF. Using the potential developed from this work, the elementary nucleation and growth process of an hBN monolayer structure from elemental B and N is shown at the atomistic scale. The nucleation initiates from the growth of linear BN chains, which evolve into branched and then hexagonal lattices. Subsequent DFT calculations confirmed the structure evolution energetically and validate the self-consistency of this multiscale modeling framework. On the basis of this framework, the fundamental aspects regarding crystal quality and the role of temperature and substrates used during hBN growth can also be understood.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: AC02-06CH11357; AC02-05CH11231
• OSTI ID: 1487284
• Journal Information: ACS Nano, Vol. 11, Issue 4; ISSN 1936-0851
• Country of Publication: United States
• Language: English