Symmetry-Protected Degeneracies in the Electronic Band Structure of Oxidized Black Phosphorous
| Autor: | Kang, Seoung-Hun, Park, Jejune, Woo, Sungjong, Kwon, Young-Kyun |
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| Rok vydání: | 2019 |
| Předmět: | |
| Zdroj: | Phys. Chem. Chem. Phys. 21(43), 24206-24211 (2019) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1039/C9CP04372A |
| Popis: | We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$ ($0{\le}x{\le}1$). By evaluating the formation energies with diverse configurations and their vibrational properties for each of various $x$ values, we identify a series of stable oxidized structures with $x$ and confirm that the oxidation occurs naturally. We also find that oxidation makes some modes from the P-O bonds P-P bonds IR-active implying that the infrared spectra can be used to determine the degree of oxidation of phosphorene. Our electronic structure calculation reveals that the fully oxidized phosphorene (PO) has a direct band gap of 0.83 eV similar to the pristine phosphorene. Intriguingly, the PO possesses two nonsymmorphic symmetries with the inversion symmetry broken, guaranteeing a symmetry-protected band structures including the band degeneracy and four-fold degenerate Dirac points. Our results may provide a significant insight into the intriguing relations between symmetry of lattice and band topology of electrons. Comment: 15 pages, 4 figures |
| Databáze: | arXiv |
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