The stability analysis of the monolayer triangular borophene adsorbed on substrates: First-principles simulation
| Autor: | Yan Zhao, Qing-Xing Xie |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
General Computer Science Dirac (software) General Physics and Astronomy chemistry.chemical_element 02 engineering and technology General Chemistry Electron Substrate (electronics) 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Condensed Matter::Materials Science Computational Mathematics chemistry Mechanics of Materials Chemical physics Lattice (order) Monolayer Borophene General Materials Science Hexagonal lattice 0210 nano-technology Boron |
| Zdroj: | Computational Materials Science. 190:110271 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2020.110271 |
| Popis: | Although the single-layer triangular lattice borophene (B3) is unstable, it can be stabilized by growing on the AlN, SiC, or MgO substrate, which has been demonstrated by first-principles phonon spectra calculations. The Bader charge analysis demonstrate that some electrons are transferred from the B3 monolayer to the substrate, which plays an important role in stabilizing the single-layer B3 structure. Moreover, the monolayer B3 absorbed on MgO substrate exhibits a Dirac cone, whereas the absorbed B3 on AlN and SiC substrate exhibit a Dirac cone-like energy bands, which has been demonstrated by first-principles calculations. The Dirac state in the MgO-B3 system primarily arises from the pz orbital of boron atoms sited on the honeycomb lattice, and so do the Dirac cone-like energy bands in AlN-B3 and SiC-B3 systems. Our results are beneficial to further exploring the mechanism of the Dirac cones and providing a feasible strategy for monolayer borophene design. Furthermore, we propose a new method in two-dimensional materials design that we can use the interaction between the substrate and the monolayer structure to stabilize the original unstable monolayer structure. |
| Databáze: | OpenAIRE |
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