Modifying electronic and magnetic properties of the β-Sb monolayer by doping with III-, IV-, and V-group atoms

In this work, the structural, electronic, and magnetic properties of pristine and doped beta-antimonene (Sb) monolayer have been investigated using first-principles calculations. Pristine beta-Sb single layer has an indirect energy gap of 1.26 eV. As dopants, some III-(B, Al, and Ga), IV-(C, Si, and Ge), and V-group (N, P, and As) atoms are considered. Due to the modified electronic interactions and difference in atomic size, substitutional incorporation of foreign atoms causes a local structural distortion, which is reflected on some structural parameters including bond length, buckling height, and interatomic angle. III- and V-group dopants tune the electronic band gap of beta-Sb monolayer, preserving its non magnetic nature. Meanwhile, magnetic semiconductor behavior is induced by doping with IV-group atoms, where dopants are the main contributor to the magnetic properties. Results presented herein propose efficient approaches to modify the fundamental properties of beta-Sb monolayer as well as induce new features in order to make it more suitable for spintronic and optoelectronic applications.