Origin and properties of the flat band in NbOCl2 monolayer
Fuente:
arXiv
Guardado en:
| Autores principales: | , , , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866916320479543296 |
|---|---|
| author | Mohebpour, Mohammad Ali Vishkayi, Sahar Izadi Vitale, Valerio Seriani, Nicola Tagani, Meysam Bagheri |
| author_facet | Mohebpour, Mohammad Ali Vishkayi, Sahar Izadi Vitale, Valerio Seriani, Nicola Tagani, Meysam Bagheri |
| contents | The existence of a flat band near the Fermi level can be a suitable platform for the emergence of interesting phenomena in condensed matter physics. Recently, NbOCl2 monolayer has been experimentally synthesized [Nature 613 (2023) 53], which has a flat and isolated valence band. We show that monolayers based on other elements of group 5 of the periodic table, including the V and Ta atoms, also have a flat band. Motivated by the recent experiment, we investigate the origin of the flat band as well as the electronic, optical, photocatalytic, and magnetic properties of the monolayer by combining density functional theory and many-body quantum perturbation theory. Our results show that the flat and isolated band of this monolayer is caused by the interplay between the Peierls distortion and the electronic configuration of Nb atoms. The investigation of the bandwidth of the monolayer under the biaxial and uniaxial strains reveals that this material can be grown on substrates with a larger lattice constant by maintaining the flat band.
Examining the material's response to the linearly polarized light not only reveals the presence of weak optical anisotropy, but also shows the existence of a bright exciton with a binding energy of about 0.94 eV. Hole doping can result in a flat band-induced phase transition from semiconductor to ferromagnet. By adjusting the amount of doping, a bipolar magnetic semiconductor or a half-metal can be created. The interaction between the nearest Nb atoms is ferromagnetic, while an antiferromagnetic interaction appears between the second neighbors, which grows significantly with increasing doping. Our results demonstrate that NbOCl2 monolayer has suitable potential for spintronic applications in addition to electronic and optoelectronic applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_09071 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Origin and properties of the flat band in NbOCl2 monolayer Mohebpour, Mohammad Ali Vishkayi, Sahar Izadi Vitale, Valerio Seriani, Nicola Tagani, Meysam Bagheri Materials Science The existence of a flat band near the Fermi level can be a suitable platform for the emergence of interesting phenomena in condensed matter physics. Recently, NbOCl2 monolayer has been experimentally synthesized [Nature 613 (2023) 53], which has a flat and isolated valence band. We show that monolayers based on other elements of group 5 of the periodic table, including the V and Ta atoms, also have a flat band. Motivated by the recent experiment, we investigate the origin of the flat band as well as the electronic, optical, photocatalytic, and magnetic properties of the monolayer by combining density functional theory and many-body quantum perturbation theory. Our results show that the flat and isolated band of this monolayer is caused by the interplay between the Peierls distortion and the electronic configuration of Nb atoms. The investigation of the bandwidth of the monolayer under the biaxial and uniaxial strains reveals that this material can be grown on substrates with a larger lattice constant by maintaining the flat band. Examining the material's response to the linearly polarized light not only reveals the presence of weak optical anisotropy, but also shows the existence of a bright exciton with a binding energy of about 0.94 eV. Hole doping can result in a flat band-induced phase transition from semiconductor to ferromagnet. By adjusting the amount of doping, a bipolar magnetic semiconductor or a half-metal can be created. The interaction between the nearest Nb atoms is ferromagnetic, while an antiferromagnetic interaction appears between the second neighbors, which grows significantly with increasing doping. Our results demonstrate that NbOCl2 monolayer has suitable potential for spintronic applications in addition to electronic and optoelectronic applications. |
| title | Origin and properties of the flat band in NbOCl2 monolayer |
| topic | Materials Science |
| url | https://arxiv.org/abs/2407.09071 |