Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer
Half-filled isolated flat-band paves a new way to realize high-temperature ferromagnetic semiconductor for spintronics applications, but it is extremely rare in lattice models and lacking in realistic materials. Herein, the 2 × 2 super-cell of the honeycomb lattice with a single-hole defect is propo...
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KeAi Communications Co. Ltd.
2025-01-01
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| Series: | Fundamental Research |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667325823003564 |
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| author | Chaoyu He Yujie Liao Tao Ouyang Huimin Zhang Hongjun Xiang Jianxin Zhong |
| author_facet | Chaoyu He Yujie Liao Tao Ouyang Huimin Zhang Hongjun Xiang Jianxin Zhong |
| author_sort | Chaoyu He |
| collection | DOAJ |
| description | Half-filled isolated flat-band paves a new way to realize high-temperature ferromagnetic semiconductor for spintronics applications, but it is extremely rare in lattice models and lacking in realistic materials. Herein, the 2 × 2 super-cell of the honeycomb lattice with a single-hole defect is proposed as a new lattice model (HL-D-1/8) to realize nontrivial isolated flat-bands. We further demonstrate that C4N3 monolayer of the experimentally realized graphitic carbon nitride (Adv. Mater., 22, 1004, 2010; Nat. Commun., 9, 3366, 2018) is a perfect system holding such a lattice to host flat-bands. A new corrugated Pca21 configuration is proposed as the ground state for the free-standing C4N3 monolayer, which is dynamically stable and energetically more favorable than the widely-used flat one without dynamical stability. The Pca21 configuration is found to be an intrinsic ferromagnetic half-semiconductor (Tc ≈ 241 K) with one semiconducting spin-channel (1.75 eV) and one insulating spin-channel (3.64 eV), which is quite rare in two-dimensional systems. Its ferromagnetic semiconducting property originates from the isolated pz-state flat-band as the corrugation shifts the flat-band upward to the Fermi level. Interestingly, such a corrugated Pca21 C4N3 monolayer is found to be both piezoelectric and ferroelectric, which makes it an unusual metal-free two-dimensional multiferroic. |
| format | Article |
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| institution | Kabale University |
| issn | 2667-3258 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | KeAi Communications Co. Ltd. |
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| series | Fundamental Research |
| spelling | doaj-art-3e1b7f4435bc48d782ea2d811c02ffc12025-01-29T05:02:34ZengKeAi Communications Co. Ltd.Fundamental Research2667-32582025-01-0151138144Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayerChaoyu He0Yujie Liao1Tao Ouyang2Huimin Zhang3Hongjun Xiang4Jianxin Zhong5Laboratory for Quantum Engineering and Micro-Nano Energy Technology and School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, ChinaLaboratory for Quantum Engineering and Micro-Nano Energy Technology and School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, ChinaLaboratory for Quantum Engineering and Micro-Nano Energy Technology and School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China; Corresponding authors.Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, Department of Physics, Fudan University, Shanghai 200433, China; Corresponding authors.Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, Department of Physics, Fudan University, Shanghai 200433, China; Corresponding authors.Laboratory for Quantum Engineering and Micro-Nano Energy Technology and School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, ChinaHalf-filled isolated flat-band paves a new way to realize high-temperature ferromagnetic semiconductor for spintronics applications, but it is extremely rare in lattice models and lacking in realistic materials. Herein, the 2 × 2 super-cell of the honeycomb lattice with a single-hole defect is proposed as a new lattice model (HL-D-1/8) to realize nontrivial isolated flat-bands. We further demonstrate that C4N3 monolayer of the experimentally realized graphitic carbon nitride (Adv. Mater., 22, 1004, 2010; Nat. Commun., 9, 3366, 2018) is a perfect system holding such a lattice to host flat-bands. A new corrugated Pca21 configuration is proposed as the ground state for the free-standing C4N3 monolayer, which is dynamically stable and energetically more favorable than the widely-used flat one without dynamical stability. The Pca21 configuration is found to be an intrinsic ferromagnetic half-semiconductor (Tc ≈ 241 K) with one semiconducting spin-channel (1.75 eV) and one insulating spin-channel (3.64 eV), which is quite rare in two-dimensional systems. Its ferromagnetic semiconducting property originates from the isolated pz-state flat-band as the corrugation shifts the flat-band upward to the Fermi level. Interestingly, such a corrugated Pca21 C4N3 monolayer is found to be both piezoelectric and ferroelectric, which makes it an unusual metal-free two-dimensional multiferroic.http://www.sciencedirect.com/science/article/pii/S2667325823003564Graphitic C4N3Isolated flat-bandFerromagnetic semiconductorTwo-dimensional multiferroicFirst-principles calculationTight-binding model |
| spellingShingle | Chaoyu He Yujie Liao Tao Ouyang Huimin Zhang Hongjun Xiang Jianxin Zhong Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer Fundamental Research Graphitic C4N3 Isolated flat-band Ferromagnetic semiconductor Two-dimensional multiferroic First-principles calculation Tight-binding model |
| title | Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer |
| title_full | Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer |
| title_fullStr | Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer |
| title_full_unstemmed | Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer |
| title_short | Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer |
| title_sort | flat band based high temperature ferromagnetic semiconducting state in the graphitic c4n3 monolayer |
| topic | Graphitic C4N3 Isolated flat-band Ferromagnetic semiconductor Two-dimensional multiferroic First-principles calculation Tight-binding model |
| url | http://www.sciencedirect.com/science/article/pii/S2667325823003564 |
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