Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation
Using first-principles calculations based on the density functional theory, the effects of atomic vacancy defect, Frenkel-type defect and transition metal <i>Z</i> (<i>Z</i> = Sc, V and Zr) doping on magnetic and electric properties of the Ti<sub>4</sub>N<sub&g...
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MDPI AG
2020-04-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/7/2450 |
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| author | Tingyan Zhou Wan Zhao Kun Yang Qian Yao Yangjun Li Bo Wu Jun Liu |
| author_facet | Tingyan Zhou Wan Zhao Kun Yang Qian Yao Yangjun Li Bo Wu Jun Liu |
| author_sort | Tingyan Zhou |
| collection | DOAJ |
| description | Using first-principles calculations based on the density functional theory, the effects of atomic vacancy defect, Frenkel-type defect and transition metal <i>Z</i> (<i>Z</i> = Sc, V and Zr) doping on magnetic and electric properties of the Ti<sub>4</sub>N<sub>3</sub> MXene nanosheet were investigated comprehensively. The surface Ti and subsurface N atomic vacancies are both energetically stable based on the calculated binding energy and formation energy. In addition, the former appears easier than the latter. They can both enhance the magnetism of the Ti<sub>4</sub>N<sub>3</sub> nanosheet. For atom-swapped disordering, the surface Ti-N swapped disordering is unstable, and then the Frenkel-type defect will happen. In the Frenkel-type defect system, the total magnetic moment decreases due to the enhancement of indirect magnetic exchange between surface Ti atoms bridged by the N atom. A relatively high spin polarizability of approximately 70% was detected. Furthermore, the doping effects of transition metal <i>Z</i> (<i>Z</i> = Sc, V and Zr) on Ti<sub>4</sub>N<sub>3</sub> nanosheet are explored. All doped systems are structurally stable and have relatively large magnetism, which is mainly induced by the directed magnetic exchange between surface <i>Z</i> and Ti atoms. Especially in the doped Ti<sub>4</sub>N<sub>3</sub>-Sc system, the high spin polarizability is still reserved, suggesting that this doped system can be a potential candidate for application in spintronics. |
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| id | doaj.art-8a46c6fd3a8e4baf88caf59ae9e18891 |
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| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T20:42:06Z |
| publishDate | 2020-04-01 |
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| series | Applied Sciences |
| spelling | doaj.art-8a46c6fd3a8e4baf88caf59ae9e188912023-11-19T20:36:12ZengMDPI AGApplied Sciences2076-34172020-04-01107245010.3390/app10072450Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles InvestigationTingyan Zhou0Wan Zhao1Kun Yang2Qian Yao3Yangjun Li4Bo Wu5Jun Liu6School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaSchool of Physics, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, ChinaSchool of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaSchool of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, ChinaSchool of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, ChinaSchool of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaUsing first-principles calculations based on the density functional theory, the effects of atomic vacancy defect, Frenkel-type defect and transition metal <i>Z</i> (<i>Z</i> = Sc, V and Zr) doping on magnetic and electric properties of the Ti<sub>4</sub>N<sub>3</sub> MXene nanosheet were investigated comprehensively. The surface Ti and subsurface N atomic vacancies are both energetically stable based on the calculated binding energy and formation energy. In addition, the former appears easier than the latter. They can both enhance the magnetism of the Ti<sub>4</sub>N<sub>3</sub> nanosheet. For atom-swapped disordering, the surface Ti-N swapped disordering is unstable, and then the Frenkel-type defect will happen. In the Frenkel-type defect system, the total magnetic moment decreases due to the enhancement of indirect magnetic exchange between surface Ti atoms bridged by the N atom. A relatively high spin polarizability of approximately 70% was detected. Furthermore, the doping effects of transition metal <i>Z</i> (<i>Z</i> = Sc, V and Zr) on Ti<sub>4</sub>N<sub>3</sub> nanosheet are explored. All doped systems are structurally stable and have relatively large magnetism, which is mainly induced by the directed magnetic exchange between surface <i>Z</i> and Ti atoms. Especially in the doped Ti<sub>4</sub>N<sub>3</sub>-Sc system, the high spin polarizability is still reserved, suggesting that this doped system can be a potential candidate for application in spintronics.https://www.mdpi.com/2076-3417/10/7/2450first-principlesTi<sub>4</sub>N<sub>3</sub> nanosheetvacancy defectdopingmagnetism |
| spellingShingle | Tingyan Zhou Wan Zhao Kun Yang Qian Yao Yangjun Li Bo Wu Jun Liu Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation Applied Sciences first-principles Ti<sub>4</sub>N<sub>3</sub> nanosheet vacancy defect doping magnetism |
| title | Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation |
| title_full | Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation |
| title_fullStr | Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation |
| title_full_unstemmed | Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation |
| title_short | Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation |
| title_sort | atomic vacancy defect frenkel defect and transition metals sc v zr doping in ti sub 4 sub n sub 3 sub mxene nanosheet a first principles investigation |
| topic | first-principles Ti<sub>4</sub>N<sub>3</sub> nanosheet vacancy defect doping magnetism |
| url | https://www.mdpi.com/2076-3417/10/7/2450 |
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