Chirality dependent spin polarization of carbon nanotubes
The spin polarization of carbon nanotubes (CNTs) offers a tunable building block for spintronic devices and is also crucial for realizing carbon-based electronics. However, the effect of chiral CNTs is still unclear. In this paper, we use the density functional theory (DFT) method to investigate the...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2016-01-01
|
| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/18/2/023029 |
| _version_ | 1797750801064525824 |
|---|---|
| author | Jia Wang Wanrun Jiang Bo Wang Yang Gao Zhigang Wang Rui-Qin Zhang |
| author_facet | Jia Wang Wanrun Jiang Bo Wang Yang Gao Zhigang Wang Rui-Qin Zhang |
| author_sort | Jia Wang |
| collection | DOAJ |
| description | The spin polarization of carbon nanotubes (CNTs) offers a tunable building block for spintronic devices and is also crucial for realizing carbon-based electronics. However, the effect of chiral CNTs is still unclear. In this paper, we use the density functional theory (DFT) method to investigate the spin polarization of a series of typical finite-length chiral CNTs (9, m). The results show that the spin density of chiral CNTs (9, m) decreases gradually with the increase in m and vanishes altogether when m is larger than or equal to 6. The armchair edge units on both ends of the (9, m) CNTs exhibit a clear inhibition of spin polarization, allowing control of the spin density of (9, m) CNTs by adjusting the number of armchair edge units on the tube end. Furthermore, analysis of the orbitals shows that the spin of the ground state for (9, m) CNTs mainly comes from the contributions of the frontier molecular orbitals (MOs), and the energy gap decreases gradually with the spin density for chiral CNTs. Our work further develops the study of the spin polarization of CNTs and provides a strategy for controlling the spin polarization of functional molecular devices through chiral vector adjustment. |
| first_indexed | 2024-03-12T16:38:04Z |
| format | Article |
| id | doaj.art-0249a203bcfe4114a0fff3d38f7c0090 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:38:04Z |
| publishDate | 2016-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-0249a203bcfe4114a0fff3d38f7c00902023-08-08T14:38:05ZengIOP PublishingNew Journal of Physics1367-26302016-01-0118202302910.1088/1367-2630/18/2/023029Chirality dependent spin polarization of carbon nanotubesJia Wang0Wanrun Jiang1Bo Wang2Yang Gao3Zhigang Wang4https://orcid.org/0000-0002-3028-5196Rui-Qin Zhang5Institute of Atomic and Molecular Physics, Jilin University , Changchun, 130012, People’s Republic of China; Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy ( Jilin University ), Changchun, 130012, People’s Republic of ChinaInstitute of Atomic and Molecular Physics, Jilin University , Changchun, 130012, People’s Republic of China; Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy ( Jilin University ), Changchun, 130012, People’s Republic of ChinaInstitute of Atomic and Molecular Physics, Jilin University , Changchun, 130012, People’s Republic of China; Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy ( Jilin University ), Changchun, 130012, People’s Republic of ChinaInstitute of Atomic and Molecular Physics, Jilin University , Changchun, 130012, People’s Republic of China; Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy ( Jilin University ), Changchun, 130012, People’s Republic of ChinaInstitute of Atomic and Molecular Physics, Jilin University , Changchun, 130012, People’s Republic of China; Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy ( Jilin University ), Changchun, 130012, People’s Republic of ChinaDepartment of Physics and Materials Science and Centre for Functional Photonics (CFP), City University of Hong Kong , Hong Kong SAR, People’s Republic of China; Beijing Computational Science Research Center, Beijing 100084, People’s Republic of ChinaThe spin polarization of carbon nanotubes (CNTs) offers a tunable building block for spintronic devices and is also crucial for realizing carbon-based electronics. However, the effect of chiral CNTs is still unclear. In this paper, we use the density functional theory (DFT) method to investigate the spin polarization of a series of typical finite-length chiral CNTs (9, m). The results show that the spin density of chiral CNTs (9, m) decreases gradually with the increase in m and vanishes altogether when m is larger than or equal to 6. The armchair edge units on both ends of the (9, m) CNTs exhibit a clear inhibition of spin polarization, allowing control of the spin density of (9, m) CNTs by adjusting the number of armchair edge units on the tube end. Furthermore, analysis of the orbitals shows that the spin of the ground state for (9, m) CNTs mainly comes from the contributions of the frontier molecular orbitals (MOs), and the energy gap decreases gradually with the spin density for chiral CNTs. Our work further develops the study of the spin polarization of CNTs and provides a strategy for controlling the spin polarization of functional molecular devices through chiral vector adjustment.https://doi.org/10.1088/1367-2630/18/2/023029spin polarizationchiralitycarbon nanotubesdensity functional theory |
| spellingShingle | Jia Wang Wanrun Jiang Bo Wang Yang Gao Zhigang Wang Rui-Qin Zhang Chirality dependent spin polarization of carbon nanotubes New Journal of Physics spin polarization chirality carbon nanotubes density functional theory |
| title | Chirality dependent spin polarization of carbon nanotubes |
| title_full | Chirality dependent spin polarization of carbon nanotubes |
| title_fullStr | Chirality dependent spin polarization of carbon nanotubes |
| title_full_unstemmed | Chirality dependent spin polarization of carbon nanotubes |
| title_short | Chirality dependent spin polarization of carbon nanotubes |
| title_sort | chirality dependent spin polarization of carbon nanotubes |
| topic | spin polarization chirality carbon nanotubes density functional theory |
| url | https://doi.org/10.1088/1367-2630/18/2/023029 |
| work_keys_str_mv | AT jiawang chiralitydependentspinpolarizationofcarbonnanotubes AT wanrunjiang chiralitydependentspinpolarizationofcarbonnanotubes AT bowang chiralitydependentspinpolarizationofcarbonnanotubes AT yanggao chiralitydependentspinpolarizationofcarbonnanotubes AT zhigangwang chiralitydependentspinpolarizationofcarbonnanotubes AT ruiqinzhang chiralitydependentspinpolarizationofcarbonnanotubes |