Abreu Da Silva Morbec, JM, Rahman, G and Kratzer, P (2018) Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain. Journal of Magnetism and Magnetic Materials, 465. 546 -553. ISSN 0304-8853

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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.

Item Type: Article
Additional Information: This is the accepted author manuscript (AAM). The final published version (version of record) is available online via Elsevier at https://doi.org/10.1016/j.jmmm.2018.06.016 - please refer to any applicable terms of use of the publisher.
Subjects: Q Science > QC Physics
Divisions: Faculty of Natural Sciences > School of Chemical and Physical Sciences
Depositing User: Symplectic
Date Deposited: 25 Oct 2019 13:53
Last Modified: 25 Oct 2019 13:55
URI: https://eprints.keele.ac.uk/id/eprint/7072

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