Theory of Epitaxial Growth of Borophene on Layered Electride: Thermodynamic Stability and Kinetic Pathway
| Autor: | Ni, Xiaojuan, Huang, Huaqing, Jin, Kyung-Hwan, Wang, Zhengfei, Liu, Feng |
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| Rok vydání: | 2019 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | Based on first-principles calculations, we propose that a layered electride Mg2O can serve as an effective substrate, in place of metal substrate, to grow honeycomb borophene (h-borophene). We first confirm the thermodynamic stability of h-B@Mg2O heterostructure by energetics analysis and dynamic stability by absence of imaginary frequency in phonon spectra. Then, kinetically, we identify the atomistic pathways for a preferred 2D growth mode over 3D growth, and reveal a growth transition from 2D compact islands to h-borophene at ~13-atom cluster size, indicating the feasibility of epitaxial growth of h-borophene on Mg2O. The h-borophene is found to be stabilized by nearly one electron transfer from Mg2O to h-borophene based on the Bader charge analysis. Moreover, the intrinsic band structure of the free-standing h-borophene is only weakly perturbed by the Mg2O substrate, a significant advantage over 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. Comment: 10 pages, 4 figures |
| Databáze: | arXiv |
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