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Theory of Epitaxial Growth of Borophene on Layered Electride: Thermodynamic Stability and Kinetic Pathway
journal contribution
posted on 2020-03-10, 19:16 authored by Xiaojuan Ni, Huaqing Huang, Kyung-Hwan Jin, Zhengfei Wang, Feng LiuBased on first-principles
calculations, we propose that the layered
electride can serve as an effective substrate, in place of a metal
substrate, to grow borophene. We first confirm the thermodynamic stability
of B@Sr2N heterostructures by energetics analysis. Then,
kinetically, we identify the atomistic pathways for a preferred 2D
growth mode with a mixed triangle–hexagon configuration over
3D growth on the surface of Sr2N, indicating the feasibility
of epitaxial growth of borophene on layered electrides. As a weak
metal, the significantly reduced density of states from the electride
at the Fermi level helps to retain the most intrinsic electronic and
transport properties of borophene, a significant advantage over the
metal substrate. We envision that layered electrides provide an attractive
family of substrates for epitaxial growth of a range of 2D materials
that can otherwise only be grown on undesirable metal substrates.