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.

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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-5/9, 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-5/9 and SV-55/66 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
Divisions: Faculty of Natural Sciences > School of Chemical and Physical Sciences
Depositing User: Symplectic
Date Deposited: 23 Sep 2019 14:36
Last Modified: 23 Sep 2019 14:39
URI: http://eprints.keele.ac.uk/id/eprint/6873

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