Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number
Abstract
Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin–orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354 meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C = 3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.
- Authors:
-
[1];
[2];
[3];
[4];
[3];
[5]
- Hebei Univ. of Technology, Tianjin (China); Univ. of Antwerp (Belgium)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Uppsala Univ. (Sweden)
- School of Science, Hebei University of Technology, Tianjin 300401, China
- Univ. of Antwerp (Belgium); Yunnan Univ., Kunming (China)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
- OSTI Identifier:
- 1785684
- Alternate Identifier(s):
- OSTI ID: 1817584
- Grant/Contract Number:
- AC05-00OR22725; A2020202031; 201606220031; 2016-05366; 2017-05447
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Physics Letters
- Additional Journal Information:
- Journal Volume: 117; Journal Issue: 14; Journal ID: ISSN 0003-6951
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Ferromagnetic materials; Spin-orbit interactions; First-principle calculations; Electronic band structure; 2D materials; Topological insulator
Citation Formats
Li, Linyang, Kong, Xiangru, Chen, Xin, Li, Jia, Sanyal, Biplab, and Peeters, François M. Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number. United States: N. p., 2020.
Web. doi:10.1063/5.0023531.
Li, Linyang, Kong, Xiangru, Chen, Xin, Li, Jia, Sanyal, Biplab, & Peeters, François M. Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number. United States. https://doi.org/10.1063/5.0023531
Li, Linyang, Kong, Xiangru, Chen, Xin, Li, Jia, Sanyal, Biplab, and Peeters, François M. Tue .
"Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number". United States. https://doi.org/10.1063/5.0023531. https://www.osti.gov/servlets/purl/1785684.
@article{osti_1785684,
title = {Monolayer 1T-LaN2: Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number},
author = {Li, Linyang and Kong, Xiangru and Chen, Xin and Li, Jia and Sanyal, Biplab and Peeters, François M.},
abstractNote = {Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin–orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354 meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C = 3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.},
doi = {10.1063/5.0023531},
journal = {Applied Physics Letters},
number = 14,
volume = 117,
place = {United States},
year = {Tue Oct 06 00:00:00 EDT 2020},
month = {Tue Oct 06 00:00:00 EDT 2020}
}
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