Rectangular carbon nitrides C4N monolayers with a zigzag buckled structure: Quasi-one-dimensional Dirac nodal lines and topological flat edge states
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arXiv
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| Format: | Preprint |
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2024
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| author | Li, Linyang Li, Jialei Yu, Yawei Song, Yuxuan Li, Jia Liu, Xiaobiao Peeters, François M. Chen, Xin Liu, Guodong |
| author_facet | Li, Linyang Li, Jialei Yu, Yawei Song, Yuxuan Li, Jia Liu, Xiaobiao Peeters, François M. Chen, Xin Liu, Guodong |
| contents | Due to the flexibility of C and N atoms in forming different types of bonds, the prediction of new two-dimensional (2D) carbon nitrides is a hot topic in the field of carbon-based materials. Using first-principles calculations, we propose two C4N monolayers with a zigzag buckled (ZB) structure. The ZB C4N monolayers contain raised-C (raised-N) atoms with sp3 hybridization, different from the traditional 2D graphene-like carbon nitride materials with sp2 hybridization. Interestingly, the band structures of the ZB C4N monolayers exhibit quasi-one-dimensional (quasi-1D) Dirac nodal line that results from the corresponding quasi-1D structure of the zigzag carbon chains, which is essentially different from the more common ring-shaped nodal line. The quasi-1D Dirac nodal line exhibits the following features: (i) gapless Dirac points, (ii) varying Fermi velocity, and (iii) slightly curved band along the high-symmetry path. All these features are successfully explained by our proposed tight-binding model that includes interactions up to the third nearest-neighbor. The Fermi velocity of the 2D system can reach 105 m/s, which is promising for applications in high-speed electronic devices. The topological flat band structure determined by the Zak phase and band inversion of the corresponding 1D system is edge-dependent, which is corresponding to the Su-Schrieffer-Heeger model, providing to rich physical phenomena. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_03402 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Rectangular carbon nitrides C4N monolayers with a zigzag buckled structure: Quasi-one-dimensional Dirac nodal lines and topological flat edge states Li, Linyang Li, Jialei Yu, Yawei Song, Yuxuan Li, Jia Liu, Xiaobiao Peeters, François M. Chen, Xin Liu, Guodong Materials Science Due to the flexibility of C and N atoms in forming different types of bonds, the prediction of new two-dimensional (2D) carbon nitrides is a hot topic in the field of carbon-based materials. Using first-principles calculations, we propose two C4N monolayers with a zigzag buckled (ZB) structure. The ZB C4N monolayers contain raised-C (raised-N) atoms with sp3 hybridization, different from the traditional 2D graphene-like carbon nitride materials with sp2 hybridization. Interestingly, the band structures of the ZB C4N monolayers exhibit quasi-one-dimensional (quasi-1D) Dirac nodal line that results from the corresponding quasi-1D structure of the zigzag carbon chains, which is essentially different from the more common ring-shaped nodal line. The quasi-1D Dirac nodal line exhibits the following features: (i) gapless Dirac points, (ii) varying Fermi velocity, and (iii) slightly curved band along the high-symmetry path. All these features are successfully explained by our proposed tight-binding model that includes interactions up to the third nearest-neighbor. The Fermi velocity of the 2D system can reach 105 m/s, which is promising for applications in high-speed electronic devices. The topological flat band structure determined by the Zak phase and band inversion of the corresponding 1D system is edge-dependent, which is corresponding to the Su-Schrieffer-Heeger model, providing to rich physical phenomena. |
| title | Rectangular carbon nitrides C4N monolayers with a zigzag buckled structure: Quasi-one-dimensional Dirac nodal lines and topological flat edge states |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.03402 |