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Two-dimensional Dirac fermions on oxidized black phosphorus

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Title
Two-dimensional Dirac fermions on oxidized black phosphorus
Author(s)
Kang, SH; Park, J; Sungjong Woo; Kwon, YK
Publication Date
2019-11
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.21, no.43, pp.24206 - 24211
Publisher
ROYAL SOC CHEMISTRY
Abstract
We explore the oxidation of a single layer of black phosphorus using ab initio density functional theory calculations. We search for the equilibrium structures of phosphorene oxides, POx with various oxygen concentrations x (0 <= x <= 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 and P-P bonds IR-active implying that the infrared spectra can be used to determine the degree of oxidation of phosphorene. Our electronic structure calculations reveal 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 symmetry-protected band structures including the band degeneracy and four-fold degenerate Dirac points. Our results provide an important guide in the search for the rare example of a Dirac semimetal with a higher level of degeneracy, giving significant insight into the relations between the symmetry of the lattice and band topology of electrons. ©the Owner Societies 2019
URI
https://pr.ibs.re.kr/handle/8788114/6798
ISSN
1463-9076
Appears in Collections:
Center for Theoretical Physics of Complex Systems(복잡계 이론물리 연구단) > Journal Papers (저널논문)
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