PAI-graphene: A new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the c...
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Veröffentlicht in: | Carbon (New York) 2020-12, Vol.170, p.477-486 |
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Sprache: | eng |
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Zusammenfassung: | Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0×105 m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at Γ leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations.
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•PAI-graphene is energetically close to graphene and more stable than most other two-dimensional carbon allotropes.•PAI-graphene is a semimetal with distorted Dirac cones and very high anisotropic Fermi velocity.•With strain, PAI-graphene exhibits three electronic phases with semimetallic Dirac cones and semiconducting gap. |
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ISSN: | 0008-6223 1873-3891 1873-3891 |
DOI: | 10.1016/j.carbon.2020.08.012 |