The effect of dopants on electronic and magnetic properties of symmetric washboard phase bismuthene: A DFT study

Abstract The influence of various dopants such as (Sn, Sb, Te, Pb, Ti, V, Cr, Mn, Co, and Ni) on the electronic and magnetic properties of asymmetric washboard (aW) phase bismuthene was explored by using density functional theory (DFT). The results indicate the formation of a chemical bond between the dopants and Bi atoms, due to the large binding energies and strong orbital hybridization. According to the total density states (TDOS) results by PBE and PBE + HSE method, we noted that bismuthene was transferred from semiconductor to be metallic, expect for the Sb-doped bismuthene (Sb-Bi) owns a small value of bandgap. , The bandgap of Sb-Bi was increased to be 0.28 eV and the Cr-doped system was changed to semiconductor by considering the interaction of spin–orbit couplings (SOC). Moreover, our results also specified that V-, Cr-, Mn-doped aW-phase bismuthene appeared in various magnetic characteristics, which was mainly contributed by the d-orbital of dopant. Moreover, our results indicate that Cr-doped system presents anti-ferromagnetic (AFM) order, but V- and Mn-doped systems appear ferromagnetic (FM) state. These results also endorse that the electronic structures and magnetic characteristics of aW-phase bismuthene can be efficiently modified by doping.