The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene
Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-prin...
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| Format: | Article |
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MDPI AG
2019-02-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/9/2/311 |
| _version_ | 1811203147640602624 |
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| author | Ke Wang Hai Wang Min Zhang Wei Zhao Yan Liu Hongbo Qin |
| author_facet | Ke Wang Hai Wang Min Zhang Wei Zhao Yan Liu Hongbo Qin |
| author_sort | Ke Wang |
| collection | DOAJ |
| description | Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-principles calculations. We find these doped phosphorenes are thermodynamically stable at 0 K and the stability first improves and then deteriorates with the number of dopant atom increasing. Corresponding to the variety of stability, the amount of electrons transferred between impurity and neighboring phosphorus atoms also first increase and then reduce. However, the band gap of Al-doped phosphorene reduces monotonically from 0.44 eV to 0.13 eV while that of Cl-doped phosphorene first decreases from 0.10 eV to 0 and then becomes flat, which is a result of the impurity levels emerging and splitting. Besides, in doped phosphorenes with an even number of impurity atoms, the antiferromagnetic order is favored by energy. Through computing the magnetic moment and spin distribution, we further confirm the antiferromagnetic order existing only in the doped phosphorenes with two and four Cl atoms. These results may provide some help for future applications of black phosphorene in spintronics. |
| first_indexed | 2024-04-12T02:49:39Z |
| format | Article |
| id | doaj.art-7aee74d1e78048efa89ac9e91d64bdf7 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-12T02:49:39Z |
| publishDate | 2019-02-01 |
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| series | Nanomaterials |
| spelling | doaj.art-7aee74d1e78048efa89ac9e91d64bdf72022-12-22T03:51:01ZengMDPI AGNanomaterials2079-49912019-02-019231110.3390/nano9020311nano9020311The Electronic and Magnetic Properties of Multi-Atom Doped Black PhosphoreneKe Wang0Hai Wang1Min Zhang2Wei Zhao3Yan Liu4Hongbo Qin5Xidian University, No. 2, Taibai South Road, Xi’an 710071, ChinaXidian University, No. 2, Taibai South Road, Xi’an 710071, ChinaXidian University, No. 2, Taibai South Road, Xi’an 710071, ChinaXidian University, No. 2, Taibai South Road, Xi’an 710071, ChinaXidian University, No. 2, Taibai South Road, Xi’an 710071, ChinaXidian University, No. 2, Taibai South Road, Xi’an 710071, ChinaRecently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-principles calculations. We find these doped phosphorenes are thermodynamically stable at 0 K and the stability first improves and then deteriorates with the number of dopant atom increasing. Corresponding to the variety of stability, the amount of electrons transferred between impurity and neighboring phosphorus atoms also first increase and then reduce. However, the band gap of Al-doped phosphorene reduces monotonically from 0.44 eV to 0.13 eV while that of Cl-doped phosphorene first decreases from 0.10 eV to 0 and then becomes flat, which is a result of the impurity levels emerging and splitting. Besides, in doped phosphorenes with an even number of impurity atoms, the antiferromagnetic order is favored by energy. Through computing the magnetic moment and spin distribution, we further confirm the antiferromagnetic order existing only in the doped phosphorenes with two and four Cl atoms. These results may provide some help for future applications of black phosphorene in spintronics.https://www.mdpi.com/2079-4991/9/2/311monolayer black phosphorenefirst-principles calculationselectronic propertiesmagnetismmulti-atom dopingband gap |
| spellingShingle | Ke Wang Hai Wang Min Zhang Wei Zhao Yan Liu Hongbo Qin The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene Nanomaterials monolayer black phosphorene first-principles calculations electronic properties magnetism multi-atom doping band gap |
| title | The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene |
| title_full | The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene |
| title_fullStr | The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene |
| title_full_unstemmed | The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene |
| title_short | The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene |
| title_sort | electronic and magnetic properties of multi atom doped black phosphorene |
| topic | monolayer black phosphorene first-principles calculations electronic properties magnetism multi-atom doping band gap |
| url | https://www.mdpi.com/2079-4991/9/2/311 |
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