Juliana Maria Abreu Da Silva Morbec j.morbec@keele.ac.uk
Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain
Abreu Da Silva Morbec, Juliana M; Rahman, Gul ; Kratzer, Peter
Authors
Gul Rahman
Peter Kratzer
Abstract
Using first-principles calculations based on density-functional theory we systematically investigate the effect of applied strain on the stability and on the electronic and magnetic properties of monolayer phosphorene with single-atom vacancy. We consider two types of single vacancies: the symmetric SV-55/66, which has a metallic and non-magnetic ground state, and the asymmetric SV-, which is energetically more favorable and exhibits a semiconducting and magnetic character. Our results show that compressive strain up to 10%, both biaxial and uniaxial along the zigzag direction, reduces the formation energy of both single-atom vacancies with respect to the pristine configuration and can stabilize these defects in phosphorene. We found that the magnetic moment of the SV-5/9 system is robust under uniaxial strain in the range of -10 to +10%, and it is only destroyed under biaxial compressive strain larger than 8%, when the system also suffers a semiconductor-to-metal transition. Additionally, we found that magnetism can be induced in the SV-55/66 system under uniaxial compressive strain larger than 4% along the zigzag direction and under biaxial tensile strain larger than 6%. Our findings of small formation energies and non-zero magnetic moments for both SV-55/66 and SV-5/9 systems under zigzag uniaxial compressive strain larger than 4% strongly suggest that a magnetic configuration in monolayer phosphorene can be easily realized by single-vacancy formation under uniaxial compressive strain.
Acceptance Date | Jun 8, 2018 |
---|---|
Publication Date | Nov 1, 2018 |
Journal | Journal of Magnetism and Magnetic Materials |
Print ISSN | 0304-8853 |
Publisher | Elsevier |
Pages | 546 -553 |
DOI | https://doi.org/10.1016/j.jmmm.2018.06.016 |
Publisher URL | http://doi.org/10.1016/j.jmmm.2018.06.016 |
Files
2018-Gul-JMMM.pdf
(2.7 Mb)
PDF
You might also like
Defect induced room temperature ferromagnetism in high quality Co-doped ZnO bulk samples
(2021)
Journal Article
Downloadable Citations
About Keele Repository
Administrator e-mail: research.openaccess@keele.ac.uk
This application uses the following open-source libraries:
SheetJS Community Edition
Apache License Version 2.0 (http://www.apache.org/licenses/)
PDF.js
Apache License Version 2.0 (http://www.apache.org/licenses/)
Font Awesome
SIL OFL 1.1 (http://scripts.sil.org/OFL)
MIT License (http://opensource.org/licenses/mit-license.html)
CC BY 3.0 ( http://creativecommons.org/licenses/by/3.0/)
Powered by Worktribe © 2024
Advanced Search