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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

Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain Thumbnail


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

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