Theoretical insights into the interplay between Sb vacancy and Fe on magnetic and optoelectronic properties of Fe-doped antimonene

Fe substitution and its complex with Sb vacancy (VSb) in antimonene have been investigated using the hybrid functional method, dedicated to self-consistently predicting and interpreting their effects on the magnetic properties and optoelectronic functionalities of antimonene. First, we find that a single Fe substitution induces magnetism via the Sb(5p)-Fe(3d) hybridization, and promotes the optical absorption through inducing redshift and absorption peak. Further incorporation of VSb stabilizes Fe dopant via the strong attraction, forming a Fe-VSb cluster. The clustering of VSb with Fe causes the electron localizations at both Fe and VSb sites, leading to (i) the ferromagnetic Sb(5p)-Fe(3d) hybridization and (ii) the polarization of electrons at VSb, remarkably enhancing the magnetism. Simultaneously, the Fe-VSb cluster induces more evident redshift and absorption peak than a single Fe dopant, effectively boosting the photoabsorption. This work has implications in modulating electronic and magnetic properties of antimonene to developing the spintronic and optoelectronic applications.

Automated summary

This study investigates the effects of Fe substitution and its complex with Sb vacancy on the magnetic properties and optoelectronic functionalities of antimonene. It is found that Fe substitution induces magnetism and promotes optical absorption, while further incorporation of VSb stabilizes Fe dopant and enhances both magnetism and photoabsorption. This work has implications in developing spintronic and optoelectronic applications.