Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method
By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands crossing Fermi energy which mainly result from the LUMO+1 or...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2019-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5054765 |
| _version_ | 1818651787999051776 |
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| author | Xun-Wang Yan Chunfang Zhang Guohua Zhong Jing Li |
| author_facet | Xun-Wang Yan Chunfang Zhang Guohua Zhong Jing Li |
| author_sort | Xun-Wang Yan |
| collection | DOAJ |
| description | By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands crossing Fermi energy which mainly result from the LUMO+1 orbitals of two phenanthrene molecules in a unit cell, and the cylinder-like Fermi surface along the Γ - Z direction reflects the two-dimension character of metallic conduction of K/Ba-codoped phenanthrene. Compared to K-doped phenanthrene, K/Ba-codoping can donate more electrons to molecule to modify the electronic structure, while the intercalation of dopants does not result in the large distortion of molecule. (KBa)1phenanthrene is a magnetic metal with the spin moment of 0.32 μB per each molecule, and unexpectedly, the spins gather in one edge of molecule rather than a uniform distribution on the whole molecule. Our results demonstrate that codoping of monovalent and bivalent metals is an effective approach to modulate the electronic properties of metal-doped hydrocarbons. |
| first_indexed | 2024-12-17T02:11:40Z |
| format | Article |
| id | doaj.art-b175284dda404e5a9d3121528cf44140 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-17T02:11:40Z |
| publishDate | 2019-03-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-b175284dda404e5a9d3121528cf441402022-12-21T22:07:31ZengAIP Publishing LLCAIP Advances2158-32262019-03-0193035104035104-610.1063/1.5054765098812ADVTuning the electronic and magnetic properties of metal-doped phenanthrene by codoping methodXun-Wang Yan0Chunfang Zhang1Guohua Zhong2Jing Li3College of Physics and Engineering, Qufu Normal University, Qufu, Shandong 273165, ChinaCollege of Chemistry and Environmental Science, Hebei University, Baoding, Hebei 071002, ChinaShenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, ChinaCollege of Physics and Engineering, Qufu Normal University, Qufu, Shandong 273165, ChinaBy first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands crossing Fermi energy which mainly result from the LUMO+1 orbitals of two phenanthrene molecules in a unit cell, and the cylinder-like Fermi surface along the Γ - Z direction reflects the two-dimension character of metallic conduction of K/Ba-codoped phenanthrene. Compared to K-doped phenanthrene, K/Ba-codoping can donate more electrons to molecule to modify the electronic structure, while the intercalation of dopants does not result in the large distortion of molecule. (KBa)1phenanthrene is a magnetic metal with the spin moment of 0.32 μB per each molecule, and unexpectedly, the spins gather in one edge of molecule rather than a uniform distribution on the whole molecule. Our results demonstrate that codoping of monovalent and bivalent metals is an effective approach to modulate the electronic properties of metal-doped hydrocarbons.http://dx.doi.org/10.1063/1.5054765 |
| spellingShingle | Xun-Wang Yan Chunfang Zhang Guohua Zhong Jing Li Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method AIP Advances |
| title | Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method |
| title_full | Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method |
| title_fullStr | Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method |
| title_full_unstemmed | Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method |
| title_short | Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method |
| title_sort | tuning the electronic and magnetic properties of metal doped phenanthrene by codoping method |
| url | http://dx.doi.org/10.1063/1.5054765 |
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