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| Author | Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D. | ||||
| Title | Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping | Type | A1 Journal article | ||
Year  |
2021 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
| Volume | 559 | Issue | Pages | 149862 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors. | ||||
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| Language | Wos | 000655645300001 | Publication Date | 2021-05-01 | |
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| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.387 | |||
| Call Number | UA @ admin @ c:irua:179098 | Serial | 7038 | ||
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