Journal
MICRO AND NANOSTRUCTURES
Volume 163, Issue -, Pages -Publisher
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2021.107125
Keywords
Magnetic properties; Monolayer ?-PbO; Optical properties; Vacancy
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In this study, the effects of vacancies on the properties of monolayer ??-PbO were investigated using DFT. The results showed that the monolayer ??-Pb0.94O exhibited half-metallic ferromagnetic behavior and stronger plasmonic state and optical dichroism, which are important for potential applications in nonlinear plasmonic devices.
In this study, we analyzed the effect of vacancies on the structural, electronic, magnetic, and optical properties of monolayer ??-PbO using density functional theory (DFT). We found that the most significant atomic displacements occurred in the direction away from the Pb vacancy site in the monolayer ??-Pb0.94O system. Bandgaps of 2.424 eV and 1.144 eV were obtained for monolayer ??-PbO and ??-PbO0.94 systems, respectively. The monolayer ??-PbO and ??-PbO0.94 systems also exhibited non-magnetic properties. However, monolayer ??-Pb0.94O showed half-metallic ferromagnetic behavior with a total magnetic moment of 1.56 ??B per cell, which was promoted by the dangling bonds of O atoms around the vacancy site. Monolayer ??-Pb0.94O also had a more plasmonic state and optical dichroism than the monolayer ??-PbO and ??-PbO0.94 systems. These results indicate the essential properties of monolayer ??-PbO with Pb vacancies for potential nonlinear plasmonic device applications.
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