Strain-Induced Control of Magnetic Anisotropy Energy in NbS2 Monolayer: First-Principles Study
DOI:
https://doi.org/10.25077/jfu.12.4.667-674.2023Keywords:
NbS2, Biaxial strain, Density functional theory, Magnetic anisotropy energyAbstract
In this work, we investigate the strain controllability of magnetic anisotropy energy (MAE) in the monolayer form of niobium disulfide (NbS2) using density functional theory (DFT). Our calculation reveals a negative MAE of -1.82 meV, indicating a preference for spins to align in the in-plane directions (x or y). By systematically applying biaxial tensile strain to the NbS2 monolayer, ranging from 1% to 10%, we observe a linear relationship between strain and MAE. Interestingly, the strain-induced modulation of MAE leads to a remarkable phenomenon, where the easy axis of magnetization shifts from the in-plane to an out-of-plane orientation at a critical strain of 7%. This ability to switch the magnetic anisotropy by manipulating strain demonstrates the promising potential of NbS2 monolayer in the development of spintronic devices.
References
Bhimanapati, G. R., Lin, Z., Meunier, V., Jung, Y., Cha, J., Das, S., Xiao, D., Son, Y., Strano, M. S., Cooper, V. R., & others. (2015). Recent advances in two-dimensional materials beyond graphene. ACS Nano, 9(12), 11509–11539.
Bianco, R., Errea, I., Monacelli, L., Calandra, M., & Mauri, F. (2019). Quantum enhancement of charge density wave in NbS2 in the two-dimensional limit. Nano Letters, 19(5), 3098–3103.
Birch, F. (1947). Finite elastic strain of cubic crystals. Physical Review, 71(11), 809.
Chhowalla, M., Liu, Z., & Zhang, H. (2015). Two-dimensional transition metal dichalcogenide (TMD) nanosheets. Chemical Society Reviews, 44(9), 2584–2586.
Dal Corso, A. (2014). Pseudopotentials periodic table: From H to Pu. Computational Materials Science, 95, 337–350.
El Youbi, Z., Jung, S. W., Richter, C., Hricovini, K., Cacho, C., & Watson, M. D. (2021). Fermiology and electron-phonon coupling in the 2 H and 3 R polytypes of Nb S 2. Physical Review B, 103(15), 155105.
Ghorbani-Asl, M., Borini, S., Kuc, A., & Heine, T. (2013). Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides. Physical Review B, 87(23), 235434.
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M. B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., & others. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), 465901.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., & others. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21(39), 395502.
Giannozzi, P., Baseggio, O., Bonfà , P., Brunato, D., Car, R., Carnimeo, I., Cavazzoni, C., De Gironcoli, S., Delugas, P., Ferrari Ruffino, F., & others. (2020). Quantum ESPRESSO toward the exascale. The Journal of Chemical Physics, 152(15), 154105.
Güller, F., Helman, C., & Llois, A. (2012). Electronic structure and properties of NbS2 and TiS2 low dimensional structures. Physica B: Condensed Matter, 407(16), 3188–3191.
Heil, C., Poncé, S., Lambert, H., Schlipf, M., Margine, E. R., & Giustino, F. (2017). Origin of superconductivity and latent charge density wave in NbS 2. Physical Review Letters, 119(8), 087003.
Heil, C., Schlipf, M., & Giustino, F. (2018). Quasiparticle G W band structures and Fermi surfaces of bulk and monolayer NbS 2. Physical Review B, 98(7), 075120.
Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140(4A), A1133.
Li, F., & Tang, Q. (2020). Modulating the electronic structure and in-plane activity of two-dimensional transition metal dichalcogenide (MoS2, TaS2, NbS2) monolayers by interfacial engineering. The Journal of Physical Chemistry C, 124(16), 8822–8833.
Najafi, L., Bellani, S., Oropesa-Nuñez, R., MartÃn-GarcÃa, B., Prato, M., Mazánek, V., Debellis, D., Lauciello, S., Brescia, R., Sofer, Z., & others. (2019). Niobium disulphide (NbS 2)-based (heterogeneous) electrocatalysts for an efficient hydrogen evolution reaction. Journal of Materials Chemistry A, 7(44), 25593–25608.
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized gradient approximation made simple. Physical Review Letters, 77(18), 3865.
Shen, W., Qiao, L., Ding, J., & Sui, Y. (2022). P and Se-codopants triggered basal plane active sites in NbS2 3D nanosheets toward electrocatalytic hydrogen evolution. Applied Surface Science, 581, 152419.
Stan, R.-M., Mahatha, S. K., Bianchi, M., Sanders, C. E., Curcio, D., Hofmann, P., & Miwa, J. A. (2019). Epitaxial single-layer NbS 2 on Au (111): Synthesis, structure, and electronic properties. Physical Review Materials, 3(4), 044003.
Sui, X., Hu, T., Wang, J., Gu, B. L., Duan, W., & Miao, M. S. (2017). Voltage-controllable colossal magnetocrystalline anisotropy in single-layer transition metal dichalcogenides. Physical Review B, 96(4), 041410.
Sun, Y., Zhuo, Z., & Wu, X. (2018). Bipolar magnetism in a two-dimensional NbS 2 semiconductor with high Curie temperature. Journal of Materials Chemistry C, 6(42), 11401–11406.
van Loon, E. G., Rösner, M., Schönhoff, G., Katsnelson, M. I., & Wehling, T. O. (2018). Competing Coulomb and electron–phonon interactions in NbS2. Npj Quantum Materials, 3(1), 32.
Wang, W., Lei, W., Zheng, X., Li, H., Tang, X., & Ming, X. (2020). Electronic structure and phase transition engineering in NbS2: Crucial role of van der Waals interactions. Chinese Physics B, 29(5), 056201.
Zhang, X., Zhou, X., Wang, Y., & Li, Y. (2023). A theoretical study of the NbS 2 monolayer as a promising anchoring material for lithium–sulfur batteries. Physical Chemistry Chemical Physics, 25(14), 10097–10102.
Zhao, S., Hotta, T., Koretsune, T., Watanabe, K., Taniguchi, T., Sugawara, K., Takahashi, T., Shinohara, H., & Kitaura, R. (2016).
Two-dimensional metallic NbS2: Growth, optical identification and transport properties. 2D Materials, 3(2), 025027. https://doi.org/10.1088/2053-1583/3/2/025027
Zhou, Y., Wang, Z., Yang, P., Zu, X., Yang, L., Sun, X., & Gao, F. (2012). Tensile strain switched ferromagnetism in layered NbS2 and NbSe2. Acs Nano, 6(11), 9727–9736.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Jurnal Fisika Unand
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
Please find the rights and licenses in JFU (Jurnal Fisika Unand).
1. License
The non-commercial use of the article will be governed by the Creative Commons Attribution license as currently displayed on Creative Commons Attribution-NonCommercial 4.0 International License.
2. Authors Warranties
The author warrants that the article is original, written by stated author(s), has not been published before, contains no unlawful statements, does not infringe the rights of others, is subject to copyright that is vested exclusively in the author and free of any third party rights, and that any necessary written permissions to quote from other sources have been obtained by the author(s).
3. User Rights
JFU's spirit is to disseminate articles published are as free as possible. Under the Creative Commons license, JFU permits users to copy, distribute, display, and perform the work for non-commercial purposes only. Users will also need to attribute authors and JFU on distributing works in the journal.
4. Rights of Authors
Authors retain the following rights:
- Copyright, and other proprietary rights relating to the article, such as patent rights,
- The right to use the substance of the article in future own works, including lectures and books,
- The right to reproduce the article for own purposes, provided the copies are not offered for sale,
- The right to self-archive the article.
5. Co-Authorship
If the article was jointly prepared by other authors, the signatory of this form warrants that he/she has been authorized by all co-authors to sign this agreement on their behalf, and agrees to inform his/her co-authors of the terms of this agreement.
6. Termination
This agreement can be terminated by the author or JFU upon two months notice where the other party has materially breached this agreement and failed to remedy such breach within a month of being given the terminating partys notice requesting such breach to be remedied. No breach or violation of this agreement will cause this agreement or any license granted in it to terminate automatically or affect the definition of JFU.
7. Royalties
This agreement entitles the author to no royalties or other fees. To such extent as legally permissible, the author waives his or her right to collect royalties relative to the article in respect of any use of the article by JFU or its sublicensee.
8. Miscellaneous
JFU will publish the article (or have it published) in the journal if the articles editorial process is successfully completed and JFU or its sublicensee has become obligated to have the article published. JFU may conform the article to a style of punctuation, spelling, capitalization, referencing and usage that it deems appropriate. The author acknowledges that the article may be published so that it will be publicly accessible and such access will be free of charge for the readers.
